Molecule

ID:1096

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁NO₂
Molecular Mass
353.49774
Exact Mass
353.23547924
Charge
0
InChI
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1
InChIKey
XBMIVRRWGCYBTQ-AVRDEDQJSA-N
Canonic Smiles
CC[C@@H](C(c1ccccc1)(c1ccccc1)C[C@@H](N(C)C)C)OC(=O)C
Isomeric Smiles
O([C@H](C(C[C@@H](N(C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.45
LogD (pH = 5.5)
1.44
Log P
4.88
Rotatable Bonds
9
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.87
Polar Surface Area
29.54
Polarizability
40.50
Molar Refractivity
117.86
LOG S
-3.27
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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