Molecule
ID:80789
General Information
Molecular Formula
C₂₆H₂₃ClNO₂P
Molecular Mass
447.893081
Exact Mass
447.11549329
Charge
0
InChI
InChI=1S/C26H23ClNO2P/c1-30-23-17-15-20(16-18-23)26(28-22-10-8-9-21(27)19-22)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-19,26,28H,1H3
InChIKey
CCNUWDIKBVXYTF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1cccc(c1)Cl
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OC)Nc1cc(ccc1)Cl
Calculated Properties
JChem
Acid pKa
14.274107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.913888
LogD (pH = 7.4)
6.9139
Log P
6.9139
Molar Refractivity
128.2826
Polarizability
49.891445
Polar Surface Area
38.33
Rotatable Bonds
7
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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