Mrv1533004301520002D
14 15 0 0 0 0 999 V2000
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 1.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
2 14 1 0 0 0 0
9 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341340
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C=C(CC(O)=O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
> <INCHI_KEY>
NAIPEFIYIQFVFC-UHFFFAOYSA-N
> <FORMULA>
C11H11NO2
> <MOLECULAR_WEIGHT>
189.214
> <EXACT_MASS>
189.078978598
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
19.865120480790576
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(1-methyl-1H-indol-3-yl)acetic acid
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
1.933432164
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713304370375284
> <JCHEM_POLAR_SURFACE_AREA>
42.230000000000004
> <JCHEM_REFRACTIVITY>
53.348800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.53e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1-methylindol-3-yl)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$