Molecule

ID:116642

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₅S
Molecular Mass
277.73272
Exact Mass
277.01889396
Charge
0
InChI
InChI=1S/C11H8ClN5S/c1-6-2-3-7(4-8(6)12)17-10-9(15-16-17)11(18)14-5-13-10/h2-5H,1H3,(H,13,14,18)
InChIKey
ZUQCDSVOZQSHFC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1Cl)n1nnc2c1ncnc2S
Isomeric Smiles
n1(nnc2c1ncnc2S)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
7.199896
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3237395
LogD (pH = 7.4)
2.944557
Log P
3.331999
Molar Refractivity
73.5186
Polarizability
28.298365
Polar Surface Area
56.49
Rotatable Bonds
1
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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