Molecule

ID:112530

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-2-13-8-5-6(10(11)12)3-4-7(8)9/h3-5H,2,9H2,1H3
InChIKey
OWRHDQKCCXTFFE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1N)[N+](=O)[O-]
Isomeric Smiles
CCOc1cc(ccc1N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.385212
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.283424
LogD (pH = 7.4)
1.2834405
Log P
1.2834407
Molar Refractivity
49.2949
Polarizability
17.73988
Polar Surface Area
81.07
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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