Molecule

ID:117457

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃O₃S
Molecular Mass
325.77068
Exact Mass
325.02878994
Charge
0
InChI
InChI=1S/C13H12ClN3O3S/c14-8-1-3-9(4-2-8)15-12(20)17-13-16-10(7-21-13)5-6-11(18)19/h1-4,7H,5-6H2,(H,18,19)(H2,15,16,17,20)
InChIKey
BJDFRIKWZIMIIV-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CCC(=O)O)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(nc(cs1)CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.7426775
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2642949
LogD (pH = 7.4)
-0.26665196
Log P
3.0219755
Molar Refractivity
81.0241
Polarizability
29.937504
Polar Surface Area
91.32
Rotatable Bonds
5
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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