Mrv0541 02241220232D
12 12 0 0 0 0 999 V2000
1.7861 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3575 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3574 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0724 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7861 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303374
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(O)C=C(\C=C/C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-10(12-2)9(11)7-8/h3-7,11H,1-2H3/b4-3-
> <INCHI_KEY>
LHJZSWVADJCBNI-ARJAWSKDSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.2011
> <EXACT_MASS>
164.083729628
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
18.103047398828252
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methoxy-5-[(1Z)-prop-1-en-1-yl]phenol
> <ALOGPS_LOGP>
2.79
> <JCHEM_LOGP>
2.6353462913333328
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856368431075763
> <JCHEM_PKA_STRONGEST_BASIC>
-4.888191663183701
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
49.861900000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.48e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-[(1Z)-prop-1-en-1-yl]phenol
> <JCHEM_VEBER_RULE>
1
$$$$