Molecule

ID:58340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c15-12-6-2-4-10(8-12)13-9-3-1-5-11(7-9)14(16)17/h1,3,5,7-8,13H,2,4,6H2
InChIKey
XSKKZXQWMQORFT-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C1CCC(=CC1=O)Nc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.364143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0335495
LogD (pH = 7.4)
2.0335495
Log P
2.0335495
Molar Refractivity
66.7022
Polarizability
23.500072
Polar Surface Area
74.92
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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