Molecule

ID:89393

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3
InChIKey
ISFYBUAVOZFROB-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
O(c1cc(c(cc1)N)[N+](=O)[O-])CC
Calculated Properties
JChem
Acid pKa
17.077225
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9334362
LogD (pH = 7.4)
1.9334407
Log P
1.9334407
Molar Refractivity
49.2949
Polarizability
17.740622
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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