Molecule

ID:34375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-10-4-2-9(3-5-10)11-6-7-14(13-11)8-12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
HRGBMNMEZRJNAK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccn(n1)CC(=O)O
Isomeric Smiles
n1(ccc(n1)c1ccc(cc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6719563
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08427591
LogD (pH = 7.4)
-1.5671043
Log P
1.6308379
Molar Refractivity
72.2734
Polarizability
24.788626
Polar Surface Area
64.35
Rotatable Bonds
4
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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