Molecule

ID:37600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₄OS
Molecular Mass
294.75994
Exact Mass
294.03420967
Charge
0
InChI
InChI=1S/C12H11ClN4OS/c13-8-1-3-9(4-2-8)17-6-7(5-10(17)18)11-15-16-12(14)19-11/h1-4,7H,5-6H2,(H2,14,16)
InChIKey
LOUXBZLAOMTWQJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)N1CC(CC1=O)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2347449
LogD (pH = 7.4)
1.2347481
Log P
1.2347482
Molar Refractivity
75.1828
Polarizability
27.769358
Polar Surface Area
72.11
Rotatable Bonds
2
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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