Molecule

ID:125064

General Information
Structure
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Molecular Formula
C₂₀H₂₈O
Molecular Mass
284.43572
Exact Mass
284.21401552
Charge
0
InChI
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
InChIKey
NCYCYZXNIZJOKI-OVSJKPMPSA-N
Canonic Smiles
O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
Isomeric Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
Calculated Properties
JChem
LogD (pH = 7.4)
4.86
LogD (pH = 5.5)
4.86
Log P
4.86
Rotatable Bonds
5
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-4.06
Polar Surface Area
17.07
Polarizability
35.75
Molar Refractivity
96.87
LOG S
-6.99
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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