Mrv0541 05061306392D
13 14 0 0 0 0 999 V2000
3.5724 3.7125 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 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
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
7 6 1 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
9 8 1 0 0 0 0
10 6 2 0 0 0 0
10 8 1 0 0 0 0
11 7 2 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 1 1 0 0 0 0
13 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032727
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(O)C2=CC=CC=C12
> <INCHI_IDENTIFIER>
InChI=1S/C11H10O2/c1-13-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7,12H,1H3
> <INCHI_KEY>
BOTGCZBEERTTDQ-UHFFFAOYSA-N
> <FORMULA>
C11H10O2
> <MOLECULAR_WEIGHT>
174.1959
> <EXACT_MASS>
174.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
18.340537509700415
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-methoxynaphthalen-1-ol
> <ALOGPS_LOGP>
2.71
> <JCHEM_LOGP>
2.501485985333333
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.566377319552807
> <JCHEM_PKA_STRONGEST_BASIC>
-4.8334525595571725
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
50.95230000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methoxynaphthalen-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$