Mrv1652304272019262D
12 12 0 0 0 0 999 V2000
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 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
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 11 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006067
> <DATABASE_NAME>
CDB
> <SMILES>
CC(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3/b3-2+
> <INCHI_KEY>
OCNIKEFATSKIBE-NSCUHMNNSA-N
> <FORMULA>
C10H10O2
> <MOLECULAR_WEIGHT>
162.188
> <EXACT_MASS>
162.068079562
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
17.58601503992003
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E)-4-(4-hydroxyphenyl)but-3-en-2-one
> <ALOGPS_LOGP>
2.21
> <JCHEM_LOGP>
2.162146461
> <ALOGPS_LOGS>
-2.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.685179967376577
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043404918738084
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6920094632367215
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
48.59190000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxycinnamoylmethane
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB006067
> <GENERIC_NAME>
p-Hydroxybenzyl-2-butenyl ketone
$$$$