Molecule

ID:80597

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂OS
Molecular Mass
230.71444
Exact Mass
230.02806166
Charge
0
InChI
InChI=1S/C9H8N2S.ClH.H2O/c10-9(11)7-5-12-8-4-2-1-3-6(7)8;;/h1-5H,(H3,10,11);1H;1H2
InChIKey
DCDNRDYUSJNDGA-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1csc2c1cccc2.O.Cl
Isomeric Smiles
s1cc(c2c1cccc2)C(=N)N.Cl.O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.6431525
LogD (pH = 7.4)
-0.47837278
Log P
1.769739
Molar Refractivity
61.0706
Polarizability
20.202686
Polar Surface Area
49.87
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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