Molecule

ID:43245

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₄OS
Molecular Mass
230.67468
Exact Mass
230.00290954
Charge
0
InChI
InChI=1S/C7H7ClN4OS/c8-7-9-1-6(14-7)3-12-2-5(4-13)10-11-12/h1-2,13H,3-4H2
InChIKey
VKNDBXPDLLGDNP-UHFFFAOYSA-N
Canonic Smiles
OCc1cn(nn1)Cc1cnc(s1)Cl
Isomeric Smiles
n1n(cc(n1)CO)Cc1sc(nc1)Cl
Calculated Properties
JChem
Acid pKa
13.900231
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7640621
LogD (pH = 7.4)
0.7640715
Log P
0.7640718
Molar Refractivity
64.2431
Polarizability
20.037205
Polar Surface Area
63.83
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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