Molecule

ID:52327

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂OS
Molecular Mass
216.68786
Exact Mass
216.0124116
Charge
0
InChI
InChI=1S/C8H9ClN2OS/c1-12-7-3-2-5(9)4-6(7)11-8(10)13/h2-4H,1H3,(H3,10,11,13)
InChIKey
SEMNHAXMORNHNR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=S)N)Cl
Isomeric Smiles
N(C(=S)N)c1c(ccc(c1)Cl)OC
Calculated Properties
JChem
Acid pKa
10.863606
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.213652
LogD (pH = 7.4)
2.213512
Log P
2.2136536
Molar Refractivity
58.8566
Polarizability
22.255596
Polar Surface Area
47.28
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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