Molecule

ID:17262

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9-13-6-7-14(9)8-10-4-2-3-5-11(10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
XNOSBUCGOSKJTR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1Cn1ccnc1C
Isomeric Smiles
c1(c(cccc1)C(=O)O)Cn1c(ncc1)C
Calculated Properties
JChem
Acid pKa
3.7013187
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.28012735
LogD (pH = 7.4)
-0.061593723
Log P
0.2630482
Molar Refractivity
60.219
Polarizability
22.59234
Polar Surface Area
55.12
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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