Molecule

ID:114210

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂OS
Molecular Mass
212.6561
Exact Mass
211.98111147
Charge
0
InChI
InChI=1S/C8H5ClN2OS/c9-7-3-2-6(13-7)5-1-4-8(12)11-10-5/h1-4H,(H,11,12)
InChIKey
CCUDPJRJYMOUDL-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nn1)c1ccc(s1)Cl
Isomeric Smiles
c1(sc(cc1)Cl)c1nnc(cc1)O
Calculated Properties
JChem
Acid pKa
8.137712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6459732
LogD (pH = 7.4)
2.5751164
Log P
2.64696
Molar Refractivity
51.6776
Polarizability
20.718801
Polar Surface Area
46.01
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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