Mrv0541 02241210152D
13 13 0 0 0 0 999 V2000
0.3221 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3482 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 -1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0486 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5018 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5018 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303315
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(C=C1)C(O)C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3
> <INCHI_KEY>
MRDZSBVJWOXBRW-UHFFFAOYSA-N
> <FORMULA>
C10H14O3
> <MOLECULAR_WEIGHT>
182.2164
> <EXACT_MASS>
182.094294314
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
19.441070089910163
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(4-methoxyphenyl)propane-1,2-diol
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
0.8344648656666667
> <ALOGPS_LOGS>
-0.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.349659989351196
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.458600736427947
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0493812709079693
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
49.718399999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.43e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxyphenyl)propane-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$