Molecule

ID:60798

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₄O₂S
Molecular Mass
260.70066
Exact Mass
260.01347423
Charge
0
InChI
InChI=1S/C8H9ClN4O2S/c1-4-7(15)11-8-13(12-4)5(3-16-8)10-6(14)2-9/h3,8H,2H2,1H3,(H,10,14)(H,11,15)
InChIKey
ZHALGNAGGUQCGZ-UHFFFAOYSA-N
Canonic Smiles
CC1=NN2C(NC1=O)SC=C2NC(=O)CCl
Isomeric Smiles
N12N=C(C(=O)NC2SC=C1NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
9.502662
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.67574304
LogD (pH = 7.4)
0.67275697
Log P
0.6757813
Molar Refractivity
69.9504
Polarizability
23.150457
Polar Surface Area
73.8
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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