Mrv1652304272018452D
12 12 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 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
0.8250 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
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 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 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
-2.0625 -0.7145 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 3 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 2 0 0 0 0
4 8 1 0 0 0 0
5 10 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
9 10 2 0 0 0 0
10 12 1 0 0 0 0
M END
> <DATABASE_ID>
CDB005688
> <DATABASE_NAME>
CDB
> <SMILES>
CCC1=CC(C(C)=O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-3-8-4-5-10(12)9(6-8)7(2)11/h4-6,12H,3H2,1-2H3
> <INCHI_KEY>
GSTOHKXQBZZTPF-UHFFFAOYSA-N
> <FORMULA>
C10H12O2
> <MOLECULAR_WEIGHT>
164.204
> <EXACT_MASS>
164.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
17.987743634355425
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(5-ethyl-2-hydroxyphenyl)ethan-1-one
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
2.8353180673333336
> <ALOGPS_LOGS>
-2.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.471438433813013
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.459898913972271
> <JCHEM_PKA_STRONGEST_BASIC>
-5.155810080878216
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
48.08390000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.88e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(5-ethyl-2-hydroxyphenyl)ethanone
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005688
> <GENERIC_NAME>
5'-Ethyl-2'-hydroxyacetophenone
$$$$