Molecule

ID:73046

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
InChIKey
SHZKQBHERIJWAO-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1
Isomeric Smiles
c1c(ccc(c1)/C=C/C(=O)O)Cn1cncc1
Calculated Properties
JChem
Acid pKa
4.2126107
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1445775
LogD (pH = 7.4)
0.42113405
Log P
1.1854364
Molar Refractivity
65.524
Polarizability
24.360437
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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