Molecule

ID:92575

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂S
Molecular Mass
212.69916
Exact Mass
212.01749698
Charge
0
InChI
InChI=1S/C9H9ClN2S/c1-12-7(6-10)5-8(11-12)9-3-2-4-13-9/h2-5H,6H2,1H3
InChIKey
GQMRXNSYTBKJTB-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(nn1C)c1cccs1
Isomeric Smiles
s1c(ccc1)c1nn(c(c1)CCl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7185528
LogD (pH = 7.4)
2.7185726
Log P
2.7185729
Molar Refractivity
66.3599
Polarizability
22.167864
Polar Surface Area
17.82
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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