Molecule

ID:40118

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃OS
Molecular Mass
267.7346
Exact Mass
267.02331064
Charge
0
InChI
InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-6-17-11(14-9)5-10(13)15-16/h1-4,6,16H,5H2,(H2,13,15)
InChIKey
QDDAHCAXRXTOCF-UHFFFAOYSA-N
Canonic Smiles
O/N=C(\Cc1scc(n1)c1ccc(cc1)Cl)/N
Isomeric Smiles
n1c(scc1c1ccc(cc1)Cl)C/C(=N\O)/N
Calculated Properties
JChem
Acid pKa
10.368134
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5155816
LogD (pH = 7.4)
2.5432494
Log P
2.544156
Molar Refractivity
67.3862
Polarizability
27.164215
Polar Surface Area
71.5
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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