Molecule

ID:43559

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃OS
Molecular Mass
253.70802
Exact Mass
253.00766057
Charge
0
InChI
InChI=1S/C10H8ClN3OS/c1-6(15)8-5-13-10(16-8)14-9-3-2-7(11)4-12-9/h2-5H,1H3,(H,12,13,14)
InChIKey
YXRAZGRCAWCTNQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)Nc1ncc(s1)C(=O)C
Isomeric Smiles
c1(sc(cn1)C(=O)C)Nc1ncc(Cl)cc1
Calculated Properties
JChem
Acid pKa
9.096772
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.425982
LogD (pH = 7.4)
2.418688
Log P
2.4271312
Molar Refractivity
62.3742
Polarizability
23.65349
Polar Surface Area
54.88
Rotatable Bonds
3
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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