Molecule

ID:115332

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-7-4-5-10(8(2)6-7)11-13-12(14(18)17-16-11)15-9(3)19-13/h4-6H,1-3H3,(H,17,18)
InChIKey
BYWUNWYSAGGSAL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)c1n[nH]c(=O)c2c1sc(n2)C
Isomeric Smiles
c12c(nc(s2)C)c(=O)[nH]nc1c1c(cc(cc1)C)C
Calculated Properties
JChem
Acid pKa
10.380599
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0637245
LogD (pH = 7.4)
3.0633276
Log P
3.0637298
Molar Refractivity
75.3126
Polarizability
27.677984
Polar Surface Area
54.35
Rotatable Bonds
1
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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