Molecule

ID:82544

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃O₂S
Molecular Mass
309.77128
Exact Mass
309.03387532
Charge
0
InChI
InChI=1S/C13H12ClN3O2S/c1-20(19,10-6-3-2-4-7-10)17-13(18)16-11-8-5-9-15-12(11)14/h2-9H,1H3,(H,16,18)
InChIKey
ODCUKAOYNQRNLD-UHFFFAOYSA-N
Canonic Smiles
O=C(N=S(=O)(c1ccccc1)C)Nc1cccnc1Cl
Isomeric Smiles
S(=NC(=O)Nc1cccnc1Cl)(=O)(c1ccccc1)C
Calculated Properties
JChem
Acid pKa
9.2696085
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8768944
LogD (pH = 7.4)
1.8714367
Log P
1.8769692
Molar Refractivity
80.3256
Polarizability
30.684464
Polar Surface Area
71.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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