Molecule

ID:86640

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClN₃OS
Molecular Mass
201.63346
Exact Mass
200.97636044
Charge
0
InChI
InChI=1S/C6H4ClN3OS/c7-5-4(3-8-11)10-1-2-12-6(10)9-5/h1-3,11H
InChIKey
DXQFSANBUYDTFX-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1c(Cl)nc2n1ccs2
Isomeric Smiles
n1c2n(ccs2)c(c1Cl)/C=N/O
Calculated Properties
JChem
Acid pKa
8.399509
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1332333
LogD (pH = 7.4)
1.0925974
Log P
1.1338
Molar Refractivity
59.6617
Polarizability
17.354685
Polar Surface Area
49.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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