Molecule

ID:26523

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂S
Molecular Mass
224.70986
Exact Mass
224.01749698
Charge
0
InChI
InChI=1S/C10H9ClN2S/c1-6-9(13-10(12)14-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H2,12,13)
InChIKey
IEJGVSUOFMBPJU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc(sc1C)N
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
17.667229
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.718478
LogD (pH = 7.4)
3.7696483
Log P
3.7703438
Molar Refractivity
60.0654
Polarizability
23.799538
Polar Surface Area
38.91
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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