Mrv0541 02241220572D
12 12 0 0 0 0 999 V2000
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 2 0 0 0 0
3 11 1 0 0 0 0
2 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004380
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)C1=CC=C(C=C1)C(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H,1-2H3
> <INCHI_KEY>
SKBBQSLSGRSQAJ-UHFFFAOYSA-N
> <FORMULA>
C10H10O2
> <MOLECULAR_WEIGHT>
162.1852
> <EXACT_MASS>
162.068079564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
17.397261755443665
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1-(4-acetylphenyl)ethan-1-one
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
1.0885408533333334
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.424918082130176
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.53726855465128
> <JCHEM_PKA_STRONGEST_BASIC>
-7.102718196232868
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
46.86360000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.60e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
P-acetylacetophenone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB004380
> <GENERIC_NAME>
1,4-Diacetylbenzene
$$$$