Mrv1572004221605062D
13 13 0 0 0 0 999 V2000
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
10 6 2 0 0 0 0
10 9 1 4 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
13 9 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255046
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(O)=NC(=O)C1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-6(11)10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,11,13)
> <INCHI_KEY>
JZWFDVDETGFGFC-UHFFFAOYSA-N
> <FORMULA>
C9H9NO3
> <MOLECULAR_WEIGHT>
179.175
> <EXACT_MASS>
179.058243154
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.57313399988455
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(2-hydroxybenzoyl)ethanimidic acid
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
1.5264298986666667
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.228650524100244
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.548024789036907
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7101810277260867
> <JCHEM_POLAR_SURFACE_AREA>
69.89000000000001
> <JCHEM_REFRACTIVITY>
47.004900000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.73e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxybenzoyl)ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$