Molecule

ID:72351

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄O₃S
Molecular Mass
340.78532
Exact Mass
340.03968898
Charge
0
InChI
InChI=1S/C13H13ClN4O3S/c1-9(14)12(19)17-10-3-5-11(6-4-10)22(20,21)18-13-15-7-2-8-16-13/h2-9H,1H3,(H,17,19)(H,15,16,18)
InChIKey
PVXINQLIXXVNKB-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1)Cl
Isomeric Smiles
S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(Cl)C)cc1
Calculated Properties
JChem
Acid pKa
6.881265
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.544372
LogD (pH = 7.4)
1.0651493
Log P
1.5600052
Molar Refractivity
83.6106
Polarizability
32.07407
Polar Surface Area
101.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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