Mrv0541 05031422212D
9 9 0 0 0 0 999 V2000
-0.7145 1.2375 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
1.4289 0.8250 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
0.0000 0.8250 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 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
5 1 1 0 0 0 0
5 4 2 0 0 0 0
6 2 2 0 0 0 0
6 4 1 0 0 0 0
7 3 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341119
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC(N)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
> <INCHI_KEY>
HDGMAACKJSBLMW-UHFFFAOYSA-N
> <FORMULA>
C7H9NO
> <MOLECULAR_WEIGHT>
123.1525
> <EXACT_MASS>
123.068413915
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
13.273146482784249
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-amino-2-methylphenol
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
1.3541759296666664
> <ALOGPS_LOGS>
-0.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758351986267947
> <JCHEM_PKA_STRONGEST_BASIC>
5.7057615720032775
> <JCHEM_POLAR_SURFACE_AREA>
46.25
> <JCHEM_REFRACTIVITY>
37.7805
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.55e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenol, 4-amino-2-methyl-
> <JCHEM_VEBER_RULE>
0
$$$$