Mrv0541 05061305512D          

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M  END
> <DATABASE_ID>
CHEM025217

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3

> <INCHI_KEY>
UQSRQSQPEYAPQO-UHFFFAOYSA-N

> <FORMULA>
C28H58O2

> <MOLECULAR_WEIGHT>
426.7589

> <EXACT_MASS>
426.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.24570655112615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-7,9-diol

> <ALOGPS_LOGP>
9.47

> <JCHEM_LOGP>
10.065417462666668

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58002737258288

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-7,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
erythro-7,9-Octacosanediol

> <CAS>
193419-71-5

$$$$