Molecule

ID:43674

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₂
Molecular Mass
228.24658
Exact Mass
228.08987763
Charge
0
InChI
InChI=1S/C13H12N2O2/c1-17-13(16)10-6-4-9(5-7-10)12-11(14)3-2-8-15-12/h2-8H,14H2,1H3
InChIKey
SXEBXNAKEFPTME-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1ncccc1N
Isomeric Smiles
c1(ncccc1N)c1ccc(C(=O)OC)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8825734
LogD (pH = 7.4)
1.9620779
Log P
1.9632001
Molar Refractivity
65.391
Polarizability
25.946882
Polar Surface Area
65.21
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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