Mrv1652303202018592D
8 7 0 0 0 0 999 V2000
-0.5445 -0.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 0.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2477 0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8824 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9715 -0.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2201 0.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6095 0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01337
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
> <INCHI_KEY>
CATSNJVOTSVZJV-UHFFFAOYSA-N
> <FORMULA>
C7H14O
> <MOLECULAR_WEIGHT>
114.1855
> <EXACT_MASS>
114.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
14.314468281537355
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
heptan-2-one
> <ALOGPS_LOGP>
1.92
> <JCHEM_LOGP>
2.140521650333333
> <ALOGPS_LOGS>
-1.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344979346997
> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866222403733
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
34.6247
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.26e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-heptanone
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01337
> <GENERIC_NAME>
2-Heptanone
> <SYNONYMS>
1-Methylhexanal; 2-Heptanal; 2-Heptanone; 2-Ketoheptane; 2-Oxoheptane; Amyl methyl ketone; Amyl-methyl-cetone; Butylacetone; Heptan-2-one; heptanone-2; Ketone C-7; Ketone, methyl pentyl; MAK; Methyl amyl ketone; Methyl n-amyl ketone; Methyl n-pentyl ketone; Methyl pentyl ketone; Methyl-amyl-cetone; n-Amyl methyl ketone; n-C5H11COCH3; n-Pentyl methyl ketone; Pentyl methyl ketone
$$$$