Molecule

ID:88752

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇ClN₂S
Molecular Mass
222.69398
Exact Mass
222.00184691
Charge
0
InChI
InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
InChIKey
TWKIWOOKHPWUIM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccnc(n1)S
Isomeric Smiles
n1c(nc(cc1)c1ccc(cc1)Cl)S
Calculated Properties
JChem
Acid pKa
9.078543
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.4587245
LogD (pH = 7.4)
3.4501798
Log P
3.458849
Molar Refractivity
60.2471
Polarizability
24.429308
Polar Surface Area
25.78
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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