Molecule

ID:115301

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-3-9-4-6-10(7-5-9)11-13-12(14(18)17-16-11)15-8(2)19-13/h4-7H,3H2,1-2H3,(H,17,18)
InChIKey
HLRGRTAIBAOLQV-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1n[nH]c(=O)c2c1sc(n2)C
Isomeric Smiles
c12c(c(n[nH]c2=O)c2ccc(cc2)CC)sc(n1)C
Calculated Properties
JChem
Acid pKa
10.381118
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9948719
LogD (pH = 7.4)
2.9944754
Log P
2.9948769
Molar Refractivity
74.8724
Polarizability
27.751745
Polar Surface Area
54.35
Rotatable Bonds
2
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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