Mrv1652305271900002D          

 17 18  0  0  1  0            999 V2000
   25.1962  -11.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2475   -9.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8892   -9.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7349  -11.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1203  -12.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1839  -10.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3766  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4817  -11.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4403   -9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9108  -11.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3397  -12.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1203  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3397  -11.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6018  -12.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6252  -11.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9108  -12.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6252  -12.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022969

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(NC=C2C[C@H](N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
KVNPSKDDJARYKK-JTQLQIEISA-N

> <FORMULA>
C12H14N2O3

> <MOLECULAR_WEIGHT>
234.2512

> <EXACT_MASS>
234.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.995668391019752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.2436285774982447

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.48534979708527

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2158500009276234

> <JCHEM_PKA_STRONGEST_BASIC>
9.418194371105473

> <JCHEM_POLAR_SURFACE_AREA>
88.34

> <JCHEM_REFRACTIVITY>
62.66600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxytryptophan

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022969

> <GENERIC_NAME>
5-Methoxytryptophan

$$$$