Mrv0541 02241219272D          

 14 15  0  0  0  0            999 V2000
   -0.5355    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955    1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    1.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -0.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.6084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010921

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CC1=CNC2=C1C(Cl)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14)

> <INCHI_KEY>
WNCFBCKZRJDRKZ-UHFFFAOYSA-N

> <FORMULA>
C10H8ClNO2

> <MOLECULAR_WEIGHT>
209.629

> <EXACT_MASS>
209.024356212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.922565451006136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chloro-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3138007746666664

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.858821121357352

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.144646700106181

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
53.25690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloroindole-3-acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010921

> <GENERIC_NAME>
4-Chloro-1H-indole-3-acetic acid

$$$$