Molecule

ID:37498

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂OS
Molecular Mass
216.68786
Exact Mass
216.0124116
Charge
0
InChI
InChI=1S/C8H8N2OS.ClH/c9-8(10)12-7(11)6-4-2-1-3-5-6;/h1-5H,(H3,9,10);1H
InChIKey
AQLADZQAEAWYAP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)SC(=N)N.Cl
Isomeric Smiles
NC(=N)SC(=O)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.4628608
LogD (pH = 7.4)
0.3393731
Log P
1.9212333
Molar Refractivity
60.4666
Polarizability
19.030935
Polar Surface Area
66.94
Rotatable Bonds
3
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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