Molecule

ID:126629

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₄S
Molecular Mass
308.82958
Exact Mass
308.08624524
Charge
0
InChI
InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
InChIKey
UCAIEVHKDLMIFL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C/N=C(/SCCCc1cnc[nH]1)\N
Isomeric Smiles
c1cc(ccc1C/N=C(\N)/SCCCc1cnc[nH]1)Cl
Calculated Properties
JChem
Acid pKa
13.614219
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.019571455
LogD (pH = 7.4)
1.3184667
Log P
2.965203
Molar Refractivity
85.8826
Polarizability
32.675804
Polar Surface Area
67.06
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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