Mrv1652304272019292D
12 12 0 0 0 0 999 V2000
-0.8250 4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.0000 0.0000 O 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
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006096
> <DATABASE_NAME>
CDB
> <SMILES>
CCC\C=C\C1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-2-3-4-7-10-8-5-6-9-11(10)12/h4-9,12H,2-3H2,1H3/b7-4+
> <INCHI_KEY>
OVVYXESXYJSZFE-QPJJXVBHSA-N
> <FORMULA>
C11H14O
> <MOLECULAR_WEIGHT>
162.232
> <EXACT_MASS>
162.104465071
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.30770039198095
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[(1E)-pent-1-en-1-yl]phenol
> <ALOGPS_LOGP>
4.01
> <JCHEM_LOGP>
3.6821548869999994
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377952453837516
> <JCHEM_PKA_STRONGEST_BASIC>
-6.034137482068286
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
52.60070000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E)-pent-1-en-1-yl]phenol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006096
> <GENERIC_NAME>
Pentenylphenol
$$$$