Mrv0541 02241221292D
11 11 0 0 0 0 999 V2000
0.0000 2.4750 0.0000 C 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
1.4289 2.4750 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
0.0000 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
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 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
4 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302599
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)C1=CCC(C=O)=CC1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,6-8H,4-5H2,1-2H3
> <INCHI_KEY>
NIBUJHLMVJZODW-UHFFFAOYSA-N
> <FORMULA>
C10H14O
> <MOLECULAR_WEIGHT>
150.2176
> <EXACT_MASS>
150.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
17.703276422822334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(propan-2-yl)cyclohexa-1,4-diene-1-carbaldehyde
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
2.194955328
> <ALOGPS_LOGS>
-2.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.641638273417883
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
48.3446
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-isopropylcyclohexa-1,4-diene-1-carbaldehyde
> <JCHEM_VEBER_RULE>
1
$$$$