Molecule

ID:34188

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClN₃OS₂
Molecular Mass
373.87968
Exact Mass
373.0110317
Charge
0
InChI
InChI=1S/C17H12ClN3OS2/c18-11-5-7-13(8-6-11)23-10-12-9-16(22)21(20-12)17-19-14-3-1-2-4-15(14)24-17/h1-9,22H,10H2
InChIKey
RKTOMPMAPJCBGU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)SCc1nn(c(c1)O)c1nc2c(s1)cccc2
Isomeric Smiles
n1n(c(cc1CSc1ccc(cc1)Cl)O)c1sc2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
6.223265
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.3222504
LogD (pH = 7.4)
4.288187
Log P
5.3961387
Molar Refractivity
97.9996
Polarizability
38.984455
Polar Surface Area
50.94
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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