Molecule

ID:80793

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁ClNO₂P
Molecular Mass
385.823701
Exact Mass
385.09984323
Charge
0
InChI
InChI=1S/C21H21ClNO2P/c1-23(2)16-13-14-19(20(22)15-16)21(24)26(25,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,21,24H,1-2H3
InChIKey
KGINWOSCXMJDBQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(ccc1C(P(=O)(c1ccccc1)c1ccccc1)O)N(C)C
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1c(cc(cc1)N(C)C)Cl)O
Calculated Properties
JChem
Acid pKa
12.641932
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.244366
LogD (pH = 7.4)
5.245187
Log P
5.2452
Molar Refractivity
108.2575
Polarizability
42.073917
Polar Surface Area
40.54
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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