Mrv0541 02241208462D          

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M  END
> <DATABASE_ID>
CHEM023616

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3

> <INCHI_KEY>
SMZYJVMNHONWKX-UHFFFAOYSA-N

> <FORMULA>
C27H52O2

> <MOLECULAR_WEIGHT>
408.7006

> <EXACT_MASS>
408.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.92521956384619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosane-10,12-dione

> <ALOGPS_LOGP>
9.30

> <JCHEM_LOGP>
10.620578771

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.785608846021204

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189171717423145

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
127.36379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosane-10,12-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
10,12-Heptacosanedione

> <CAS>
95605-27-9

$$$$