Mrv1572004221603382D
12 12 0 0 0 0 999 V2000
-0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 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
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 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
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 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 1 1 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 7 2 0 0 0 0
10 8 1 4 0 0 0
11 7 1 0 0 0 0
12 2 1 0 0 0 0
12 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255013
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(C=C1)N=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
> <INCHI_KEY>
XVAIDCNLVLTVFM-UHFFFAOYSA-N
> <FORMULA>
C9H11NO2
> <MOLECULAR_WEIGHT>
165.192
> <EXACT_MASS>
165.078978598
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
17.624241610300338
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(4-methoxyphenyl)ethanimidic acid
> <ALOGPS_LOGP>
1.73
> <JCHEM_LOGP>
1.780741588
> <ALOGPS_LOGS>
-2.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.54994701078246
> <JCHEM_PKA_STRONGEST_BASIC>
1.50119240307819
> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001
> <JCHEM_REFRACTIVITY>
48.1393
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methoxyphenyl)ethanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$