Molecule

ID:85258

General Information
Structure
Molecular Formula
C₂₈H₂₁ClN₃P
Molecular Mass
465.913201
Exact Mass
465.116162
Charge
0
InChI
InChI=1S/C28H21ClN3P/c29-27-21-26(28(31-30-27)22-13-5-1-6-14-22)32-33(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H
InChIKey
DLKOCLIERFBGDL-UHFFFAOYSA-N
Canonic Smiles
Clc1nnc(c(c1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
Isomeric Smiles
N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(nnc1c1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.610699
LogD (pH = 7.4)
7.6107
Log P
7.6107
Molar Refractivity
140.1481
Polarizability
54.17534
Polar Surface Area
38.14
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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