Molecule

ID:6227

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄S
Molecular Mass
252.72326
Exact Mass
252.02364499
Charge
0
InChI
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-
InChIKey
HOKKPVIRMVDYPB-UVTDQMKNSA-N
Canonic Smiles
N#C/N=C/1\SCCN1Cc1ccc(nc1)Cl
Isomeric Smiles
c1cc(Cl)ncc1CN1CCS/C/1=N\C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0569935
LogD (pH = 7.4)
2.05705
Log P
2.0570507
Molar Refractivity
67.0453
Polarizability
24.672617
Polar Surface Area
52.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.91
LOG S
-2.74
Solubility (Water)
4.58e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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