Molecule
ID:39691
General Information
Molecular Formula
C₇H₈ClN₃S
Molecular Mass
201.67652
Exact Mass
201.01274595
Charge
0
InChI
InChI=1S/C7H8ClN3S/c8-5-3-1-2-4-6(5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
InChIKey
FBZHHNIYVSQVLR-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NNc1ccccc1Cl
Isomeric Smiles
C(=S)(NNc1c(Cl)cccc1)N
Calculated Properties
JChem
Acid pKa
13.959552
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.2322834
LogD (pH = 7.4)
2.2322836
Log P
2.2322836
Molar Refractivity
55.6189
Polarizability
20.886568
Polar Surface Area
50.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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