Molecule

ID:33244

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClN₄S
Molecular Mass
316.80852
Exact Mass
316.05494512
Charge
0
InChI
InChI=1S/C15H13ClN4S/c16-11-6-8-12(9-7-11)17-10-14-18-19-15(21)20(14)13-4-2-1-3-5-13/h1-9,17H,10H2,(H,19,21)
InChIKey
KVVWIFYJIJRDIF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NCc1nnc(n1c1ccccc1)S
Isomeric Smiles
n1(c(nnc1CNc1ccc(Cl)cc1)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.5917077
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0644403
LogD (pH = 7.4)
2.8602967
Log P
3.0682
Molar Refractivity
100.6439
Polarizability
34.02479
Polar Surface Area
42.74
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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