Molecule

ID:895

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₆O₂
Molecular Mass
450.69574
Exact Mass
450.34978071
Charge
0
InChI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey
MBWXNTAXLNYFJB-NKFFZRIASA-N
Canonic Smiles
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
Isomeric Smiles
c12C(=O)C(=C(C(=O)c1cccc2)C/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C
Calculated Properties
JChem
LogD (pH = 7.4)
9.70
LogD (pH = 5.5)
9.70
Log P
9.70
Rotatable Bonds
14
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
false
Acid pKa
-7.22
Polar Surface Area
34.14
Polarizability
55.92
Molar Refractivity
142.96
LOG S
-12.04
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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