Molecule

ID:41311

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b8-7+
InChIKey
LIOPOMJNIUNMRH-BQYQJAHWSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc(cc1)[N+](=O)[O-])C
Isomeric Smiles
c1c(ccc(c1)C(=O)/C=C/N(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.948576
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1493592
LogD (pH = 7.4)
1.7957625
Log P
1.8152055
Molar Refractivity
62.1377
Polarizability
22.36286
Polar Surface Area
66.13
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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