Mrv0541 02241219332D
13 13 0 0 0 0 999 V2000
-1.4438 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8078 -0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 -1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0004 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6415 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 0.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0857 1.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8078 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031621
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)\C=C\C=C\C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H12O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-10H,1H3/b7-5+,10-6+
> <INCHI_KEY>
PRNUCJKOERXADE-YLNKAEQOSA-N
> <FORMULA>
C12H12O
> <MOLECULAR_WEIGHT>
172.2231
> <EXACT_MASS>
172.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
20.213744162084392
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E,5E)-6-phenylhexa-3,5-dien-2-one
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.9929274559999994
> <ALOGPS_LOGS>
-3.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.728983329386562
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6134330213947505
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
56.9296
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.77e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-phenyl-hexa-3,5-dien-2-one
> <JCHEM_VEBER_RULE>
1
$$$$