Molecule

ID:17264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9-13-5-6-14(9)8-10-3-2-4-11(7-10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
QTIRBHOSDDRFBE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1ccnc1C
Isomeric Smiles
n1(c(ncc1)C)Cc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.037278
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.28766006
LogD (pH = 7.4)
-0.059090238
Log P
0.26719555
Molar Refractivity
60.219
Polarizability
22.590958
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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