Molecule

ID:102429

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₄O
Molecular Mass
396.64836
Exact Mass
396.33921603
Charge
0
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3
InChIKey
DNVPQKQSNYMLRS-UHFFFAOYSA-N
Canonic Smiles
OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(/C=C/C(C(C)C)C)C)C)C1)C
Isomeric Smiles
CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
Calculated Properties
JChem
Acid pKa
18.270805
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.6324067
LogD (pH = 7.4)
6.632407
Log P
6.632407
Molar Refractivity
127.1317
Polarizability
49.356697
Polar Surface Area
20.23
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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