Molecule

ID:34157

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃OS
Molecular Mass
267.7346
Exact Mass
267.02331064
Charge
0
InChI
InChI=1S/C11H10ClN3OS/c12-7-1-3-9(4-2-7)17-6-8-5-10(16)15-11(13)14-8/h1-5H,6H2,(H3,13,14,15,16)
InChIKey
OGZIPZGNRUPAGS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)SCc1cc(O)nc(n1)N
Isomeric Smiles
c1(nc(nc(c1)CSc1ccc(cc1)Cl)N)O
Calculated Properties
JChem
Acid pKa
12.875183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9173074
LogD (pH = 7.4)
2.9173586
Log P
2.9173605
Molar Refractivity
71.4648
Polarizability
26.652855
Polar Surface Area
72.03
Rotatable Bonds
3
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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