Mrv0541 05061305582D
8 7 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 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 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
M END
> <DATABASE_ID>
NP0047263
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCC(=O)\C=C\C
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3,5H,4,6H2,1-2H3/b5-3+
> <INCHI_KEY>
TXVAOITYBBWKMG-HWKANZROSA-N
> <FORMULA>
C7H12O
> <MOLECULAR_WEIGHT>
112.1696
> <EXACT_MASS>
112.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
13.438852920202565
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-hept-2-en-4-one
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
2.394312322
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.531383682653017
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
35.7439
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.32e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-hept-2-en-4-one
> <JCHEM_VEBER_RULE>
1
$$$$