Molecule

ID:58055

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄O₃S
Molecular Mass
340.78532
Exact Mass
340.03968898
Charge
0
InChI
InChI=1S/C13H13ClN4O3S/c1-9-6-7-15-13(16-9)18-22(20,21)11-4-2-10(3-5-11)17-12(19)8-14/h2-7H,8H2,1H3,(H,17,19)(H,15,16,18)
InChIKey
XOAHDTQCEXGEJF-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C
Isomeric Smiles
S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCl)cc1
Calculated Properties
JChem
Acid pKa
6.882828
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1070309
LogD (pH = 7.4)
0.6285275
Log P
1.1226112
Molar Refractivity
83.7082
Polarizability
31.999971
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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