Molecule

ID:40859

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃S
Molecular Mass
225.69792
Exact Mass
225.01274595
Charge
0
InChI
InChI=1S/C9H8ClN3S/c1-5-4-7(13-9(11)12-5)8-6(10)2-3-14-8/h2-4H,1H3,(H2,11,12,13)
InChIKey
NCCNGSGPPIHEMZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(N)nc(c1)c1sccc1Cl
Isomeric Smiles
c1(c2nc(nc(c2)C)N)c(ccs1)Cl
Calculated Properties
JChem
Acid pKa
16.537643
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4387646
LogD (pH = 7.4)
2.445152
Log P
2.445234
Molar Refractivity
58.4191
Polarizability
22.95311
Polar Surface Area
51.8
Rotatable Bonds
1
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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