Molecule

ID:85285

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₁ClN₃OPS
Molecular Mass
477.945501
Exact Mass
477.08314762
Charge
0
InChI
InChI=1S/C25H20N3OPS.ClH/c1-19-27-24(29)23(25(28-19)31-18-17-26)30(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16H,18H2,1H3;1H
InChIKey
KACWJHQQZJYZQZ-UHFFFAOYSA-N
Canonic Smiles
N#CCSc1nc(C)[nH]c(=O)c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
n1c([nH]c(=O)c(c1SCC#N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Cl-]
Calculated Properties
JChem
Acid pKa
10.360611
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9137027
LogD (pH = 7.4)
3.9132872
Log P
3.913708
Molar Refractivity
137.6434
Polarizability
49.27848
Polar Surface Area
65.25
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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