Molecule

ID:34747

General Information
Structure
Molecular Formula
C₁₂H₁₀N₂O₂
Molecular Mass
214.22
Exact Mass
214.07422757
Charge
0
InChI
InChI=1S/C12H10N2O2/c15-12(16)11-9-6-5-7-3-1-2-4-8(7)10(9)13-14-11/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKey
VWDJLWDAXLFYCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c2c1CCc1c2cccc1
Isomeric Smiles
c12c(n[nH]c1c1c(CC2)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1465778
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.12278553
LogD (pH = 7.4)
-1.0033566
Log P
2.4512064
Molar Refractivity
59.9235
Polarizability
23.208023
Polar Surface Area
65.98
Rotatable Bonds
1
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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