Molecule

ID:42629

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-5-4-8(10(11)12)6(2)3-7(5)9/h3-4H,9H2,1-2H3
InChIKey
PJAGNJQUIUEGKP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([N+](=O)[O-])c(cc1N)C
Isomeric Smiles
c1(c(cc(c(c1)N)C)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1111298
LogD (pH = 7.4)
2.1111467
Log P
2.111147
Molar Refractivity
48.1655
Polarizability
16.875889
Polar Surface Area
71.84
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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