Molecule

ID:4404

General Information
Structure
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Molecular Formula
C₂₆H₃₃NO₂
Molecular Mass
391.54572
Exact Mass
391.2511293
Charge
0
InChI
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
InChIKey
AKJHMTWEGVYYSE-FXILSDISSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
Isomeric Smiles
O=C(Nc1ccc(O)cc1)/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C
Calculated Properties
JChem
LogD (pH = 7.4)
6.14
LogD (pH = 5.5)
6.15
Log P
6.15
Rotatable Bonds
6
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
false
Acid pKa
9.45
Polar Surface Area
49.33
Polarizability
47.72
Molar Refractivity
128.05
LOG S
-8.56
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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