Molecule

ID:27808

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃S
Molecular Mass
225.69792
Exact Mass
225.01274595
Charge
0
InChI
InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
InChIKey
DNWADAKXAKNOFG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1nnc(n1C)S
Isomeric Smiles
c1(n(c(nn1)S)C)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
7.458928
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5196598
LogD (pH = 7.4)
2.2656908
Log P
2.5242722
Molar Refractivity
71.5152
Polarizability
23.243227
Polar Surface Area
30.71
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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