Molecule

ID:130577

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄ClN₃O₄S₃
Molecular Mass
431.93736
Exact Mass
430.98349662
Charge
0
InChI
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
NDTSRXAMMQDVSW-UHFFFAOYSA-N
Canonic Smiles
Clc1cc2N=C(CSCc3ccccc3)NS(=O)(=O)c2cc1S(=O)(=O)N
Isomeric Smiles
c1ccc(cc1)CSCC1=Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Calculated Properties
JChem
Acid pKa
6.4497867
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9324813
LogD (pH = 7.4)
1.2720839
Log P
1.9731762
Molar Refractivity
104.5741
Polarizability
41.066883
Polar Surface Area
118.69
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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