Molecule

ID:72446

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃OS
Molecular Mass
267.7346
Exact Mass
267.02331064
Charge
0
InChI
InChI=1S/C11H10ClN3OS/c1-7-14-15-11(17-7)13-10(16)9(12)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,13,15,16)
InChIKey
NWIBPGZYMQCXSI-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Cl)Nc1nnc(s1)C
Isomeric Smiles
c1(sc(nn1)C)NC(=O)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
10.2302685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.267081
LogD (pH = 7.4)
2.2664807
Log P
2.2670903
Molar Refractivity
69.2773
Polarizability
25.390692
Polar Surface Area
54.88
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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