Molecule

ID:52318

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃S
Molecular Mass
215.7031
Exact Mass
215.02839602
Charge
0
InChI
InChI=1S/C8H10ClN3S/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
InChIKey
HFFCGNJADIUIJY-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)NCc1ccc(cc1)Cl
Isomeric Smiles
NNC(=S)NCc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.891342
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.7721603
LogD (pH = 7.4)
1.7816316
Log P
1.7817539
Molar Refractivity
59.9317
Polarizability
23.0043
Polar Surface Area
50.08
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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