Indolelactic acid.mol
  Mrv1652305271900162D          

 15 16  0  0  0  0            999 V2000
    1.6357    0.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523    0.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    1.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
  3  8  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022174

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)

> <INCHI_KEY>
XGILAAMKEQUXLS-UHFFFAOYSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.2099

> <EXACT_MASS>
205.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.70172453668004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2832588426666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.152490662605057

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.14137302327962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8533048960573746

> <JCHEM_POLAR_SURFACE_AREA>
73.32

> <JCHEM_REFRACTIVITY>
54.545300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
indole-3-lactic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022174

> <GENERIC_NAME>
Indolelactic acid

$$$$