Mrv1652309272007442D
12 12 0 0 0 0 999 V2000
0.5806 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 0.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 1.9298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 1.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 0.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 1.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
3 9 1 0 0 0 0
M END
> <DATABASE_ID>
CDB000055
> <DATABASE_NAME>
CDB
> <SMILES>
COC1=CC(CC=C)=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
> <INCHI_KEY>
RRAFCDWBNXTKKO-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.2011
> <EXACT_MASS>
164.083729628
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.896536620818402
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol
> <ALOGPS_LOGP>
2.66
> <JCHEM_LOGP>
2.6105799616666663
> <ALOGPS_LOGS>
-2.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016
> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161
> <JCHEM_POLAR_SURFACE_AREA>
29.46
> <JCHEM_REFRACTIVITY>
48.7894
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
eugenol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000055
> <GENERIC_NAME>
Eugenol
$$$$