Molecule

ID:133166

General Information
Structure
Molecular Formula
C₁₃H₁₂N₄OS
Molecular Mass
272.32558
Exact Mass
272.07318202
Charge
0
InChI
InChI=1S/C13H12N4OS/c18-12-11(6-9-7-14-8-15-9)16-13(19)17(12)10-4-2-1-3-5-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,19)
InChIKey
BANMZNRKVSFJBK-UHFFFAOYSA-N
Canonic Smiles
S=C1NC(C(=O)N1c1ccccc1)Cc1cnc[nH]1
Isomeric Smiles
c1ccc(cc1)N1C(=O)C(NC1=S)Cc1cnc[nH]1
Calculated Properties
JChem
Acid pKa
11.623022
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.59203786
LogD (pH = 7.4)
1.056618
Log P
1.1192039
Molar Refractivity
75.7669
Polarizability
29.14585
Polar Surface Area
61.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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