Molecule

ID:77511

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-9-7-5-6(13-2)3-4-8(7)10(11)12/h3-5,9H,1-2H3
InChIKey
YRBBCZYRHITZDJ-UHFFFAOYSA-N
Canonic Smiles
CNc1cc(OC)ccc1[N+](=O)[O-]
Isomeric Smiles
N(c1c(ccc(c1)OC)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
13.39718
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8783369
LogD (pH = 7.4)
1.8783369
Log P
1.8783369
Molar Refractivity
49.0355
Polarizability
17.74056
Polar Surface Area
64.4
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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