Molecule

ID:91128

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)5-9(6)11(13)14/h3-5H,1-2H3,(H,10,12)
InChIKey
XYTSBFSNPUGBIH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
N(c1cc(c(cc1)C)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
14.032237
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6643617
LogD (pH = 7.4)
1.6643617
Log P
1.6643617
Molar Refractivity
53.2869
Polarizability
18.88624
Polar Surface Area
74.92
Rotatable Bonds
2
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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