Molecule

ID:84513

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₄S
Molecular Mass
226.68598
Exact Mass
226.00799492
Charge
0
InChI
InChI=1S/C8H7ClN4S/c1-13-4-6(9)7(12-13)2-5(3-10)8(11)14/h2,4H,1H3,(H2,11,14)
InChIKey
VWDFWFWYOPNAAM-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(c(n1)/C=C(/C(=S)N)\C#N)Cl
Isomeric Smiles
n1c(c(cn1C)Cl)/C=C(/C(=S)N)\C#N
Calculated Properties
JChem
Acid pKa
11.15982
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2964213
LogD (pH = 7.4)
1.2965039
Log P
1.2964377
Molar Refractivity
71.1877
Polarizability
22.435947
Polar Surface Area
67.63
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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