Molecule

ID:16445

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂
Molecular Mass
214.22
Exact Mass
214.07422757
Charge
0
InChI
InChI=1S/C12H10N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h1-8H,(H,13,14)(H,15,16)
InChIKey
HYXJIQJGEMRZNA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1Nc1ccccn1
Isomeric Smiles
c1(c(cccc1)C(=O)O)Nc1ccccn1
Calculated Properties
JChem
Acid pKa
3.6369112
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9829992
LogD (pH = 7.4)
0.57387424
Log P
2.1892555
Molar Refractivity
59.957
Polarizability
22.487146
Polar Surface Area
62.22
Rotatable Bonds
3
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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