Thujone
Mrv1572001071617102D
Marvin 05230814092D
11 12 0 0 1 0 999 V2000
0.7846 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0945 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
1 4 1 0 0 0 0
3 4 1 0 0 0 0
4 8 2 0 0 0 0
5 2 1 0 0 0 0
5 3 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021854
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C12CC1C(C)C(=O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3
> <INCHI_KEY>
USMNOWBWPHYOEA-UHFFFAOYSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.237
> <EXACT_MASS>
152.120115135
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
17.983489066903417
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
> <ALOGPS_LOGP>
1.74
> <JCHEM_LOGP>
2.2839903843333342
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.422104234360747
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
44.5396
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.38e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-isothujone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB021854
> <GENERIC_NAME>
3-Thujanone
$$$$