Molecule

ID:40804

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O
Molecular Mass
251.28322
Exact Mass
251.10586205
Charge
0
InChI
InChI=1S/C15H13N3O/c16-18-15(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)17-14/h1-9,17H,16H2,(H,18,19)
InChIKey
YJCHFYZYBSUQDQ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1[nH]c2c(c1c1ccccc1)cccc2
Isomeric Smiles
c1([nH]c2c(c1c1ccccc1)cccc2)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.249394
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.192374
LogD (pH = 7.4)
2.1933806
Log P
2.193399
Molar Refractivity
75.7207
Polarizability
30.851746
Polar Surface Area
70.91
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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