Molecule

ID:113901

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₄O₂S
Molecular Mass
302.35156
Exact Mass
302.08374671
Charge
0
InChI
InChI=1S/C14H14N4O2S/c19-13(20)12-6-10-11(16-8-15-10)7-18(12)14(21)17-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)(H,17,21)(H,19,20)
InChIKey
YZJAJLZKYPOXCK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1Cc2nc[nH]c2CN1C(=S)Nc1ccccc1
Isomeric Smiles
N1(C(=S)Nc2ccccc2)C(Cc2c(C1)[nH]cn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7533312
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.17034937
LogD (pH = 7.4)
-0.9541502
Log P
0.23188697
Molar Refractivity
83.3886
Polarizability
31.437122
Polar Surface Area
81.25
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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