Molecule

ID:30650

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃OS
Molecular Mass
231.7025
Exact Mass
231.02331064
Charge
0
InChI
InChI=1S/C8H10ClN3OS/c9-4-6(13)10-8-12-11-7(14-8)5-2-1-3-5/h5H,1-4H2,(H,10,12,13)
InChIKey
JTFYPGWANGGREM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)C1CCC1
Isomeric Smiles
s1c(nnc1C1CCC1)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.291433
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5550182
LogD (pH = 7.4)
1.5544962
Log P
1.5550257
Molar Refractivity
56.9196
Polarizability
20.689383
Polar Surface Area
54.88
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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