Molecule
ID:78679
General Information
Molecular Formula
C₂₉H₃₂O
Molecular Mass
396.56378
Exact Mass
396.24531564
Charge
0
InChI
InChI=1S/C29H32O/c1-6-20-18-25-26(29(4,5)17-16-28(25,2)3)19-24(20)27(30)15-14-22-12-9-11-21-10-7-8-13-23(21)22/h7-15,18-19H,6,16-17H2,1-5H3
InChIKey
UNWKXBDCZWXGOH-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2c(cc1C(=O)/C=C/c1cccc3c1cccc3)C(C)(C)CCC2(C)C
Isomeric Smiles
O=C(c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)/C=C/c1c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
16.856974
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
8.464179
LogD (pH = 7.4)
8.464179
Log P
8.464179
Molar Refractivity
128.499
Polarizability
50.48541
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
false
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
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Molecule Details
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References
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Bioactivity
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