Molecule

ID:103042

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₃S
Molecular Mass
277.77248
Exact Mass
277.04404608
Charge
0
InChI
InChI=1S/C13H12N3S.ClH/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11;/h2-7,15H,14H2,1H3;1H/q+1;/p-1
InChIKey
OBKVLZKRUVYQNQ-UHFFFAOYSA-M
Canonic Smiles
CNc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N.[Cl-]
Isomeric Smiles
[Cl-].CNc1cc2c(cc1)nc1ccc(N)cc1[s+]2
Calculated Properties
JChem
LogD (pH = 7.4)
1.04
LogD (pH = 5.5)
1.05
Log P
1.04
Rotatable Bonds
1
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.66
Polar Surface Area
50.94
Polarizability
26.65
Molar Refractivity
73.01
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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