Molecule

ID:33923

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-17-12(16)8-9-7-11(15)14(13-9)10-5-3-2-4-6-10/h2-7,15H,8H2,1H3
InChIKey
XRRFUSZYFACUAU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nn(c(c1)O)c1ccccc1
Isomeric Smiles
n1(c(cc(n1)CC(=O)OC)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.509618
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9748157
LogD (pH = 7.4)
1.1504643
Log P
2.0142827
Molar Refractivity
61.3586
Polarizability
24.302074
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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