Molecule

ID:11013

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃S
Molecular Mass
225.69792
Exact Mass
225.01274595
Charge
0
InChI
InChI=1S/C9H8ClN3S/c10-7-3-1-6(2-4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
BFEQYHQYYNNVEL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.88213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.16505
LogD (pH = 7.4)
2.165065
Log P
2.1650653
Molar Refractivity
59.5303
Polarizability
21.640896
Polar Surface Area
51.8
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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