Mrv0541 02241219262D          

 22 23  0  0  0  0            999 V2000
    2.5498    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117   -2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    1.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736    0.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638    0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -0.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    1.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259    2.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB018064

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
YRKLGWOHYXIKSF-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O5

> <MOLECULAR_WEIGHT>
304.2979

> <EXACT_MASS>
304.105921632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.15386857232358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]pentanedioic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.8200863959999998

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4009018491697685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.649001395020349

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3689855558355477

> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001

> <JCHEM_REFRACTIVITY>
76.53989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018064

> <GENERIC_NAME>
L-N-(1H-Indol-3-ylacetyl)glutamic acid

$$$$