Molecule

ID:126011

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₃S
Molecular Mass
291.79906
Exact Mass
291.05969614
Charge
0
InChI
InChI=1S/C14H14N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8H,15H2,1-2H3;1H/q+1;/p-1
InChIKey
PGWTYMLATMNCCZ-UHFFFAOYSA-M
Canonic Smiles
Nc1ccc2c(c1)[s+]c1c(n2)ccc(c1)N(C)C.[Cl-]
Isomeric Smiles
[Cl-].CN(C)c1cc2[s+]c3cc(N)ccc3nc2cc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.68
LogD (pH = 5.5)
1.68
Log P
1.68
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.46
Polar Surface Area
42.15
Polarizability
28.76
Molar Refractivity
77.25
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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