Mrv0541 02241218072D
12 13 0 0 0 0 999 V2000
-0.7776 -0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 -0.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9192 -1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -0.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4144 1.6620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 -0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036719
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(CC=O)C2CCC(C2)C1=C
> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3
> <INCHI_KEY>
DQFZAJLLIXCPGQ-UHFFFAOYSA-N
> <FORMULA>
C11H16O
> <MOLECULAR_WEIGHT>
164.2441
> <EXACT_MASS>
164.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.890254110127195
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
1.8253057643333332
> <ALOGPS_LOGS>
-3.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.261294271554217
> <JCHEM_PKA_STRONGEST_BASIC>
-6.9640445796658526
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
48.99079999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$