Molecule

ID:14220

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂S
Molecular Mass
224.70986
Exact Mass
224.01749698
Charge
0
InChI
InChI=1S/C10H9ClN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
InChIKey
KMPMCIAXAISHFL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cc1cnc(s1)N
Isomeric Smiles
c1(Cc2sc(nc2)N)ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
17.436205
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1200676
LogD (pH = 7.4)
3.3123736
Log P
3.3156407
Molar Refractivity
59.9202
Polarizability
22.468777
Polar Surface Area
38.91
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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