Molecule

ID:72025

General Information
Structure
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-7-3-4-8(2)9(5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
IWGBODCKAGBEOR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1n[nH]c(c1)C(=O)O)C
Isomeric Smiles
c1(cc(n[nH]1)c1c(ccc(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4908829
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.90997064
LogD (pH = 7.4)
-0.4643372
Log P
2.9149323
Molar Refractivity
61.7257
Polarizability
23.945347
Polar Surface Area
65.98
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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