Molecule

ID:116184

General Information
Structure
Molecular Formula
C₁₃H₁₂N₂OS₂
Molecular Mass
276.37718
Exact Mass
276.03910501
Charge
0
InChI
InChI=1S/C13H12N2OS2/c1-17-10-4-5-11-12(7-10)18-13(15-11)14-8-9-3-2-6-16-9/h2-7H,8H2,1H3,(H,14,15)
InChIKey
WANUMGJKMKIDTD-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc2c(c1)sc(n2)NCc1ccco1
Isomeric Smiles
c1(nc2c(s1)cc(SC)cc2)NCc1occc1
Calculated Properties
JChem
Acid pKa
13.702164
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6806805
LogD (pH = 7.4)
3.6834018
Log P
3.6834369
Molar Refractivity
76.5582
Polarizability
29.92718
Polar Surface Area
38.06
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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