Molecule

ID:85628

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₂
Molecular Mass
166.1772
Exact Mass
166.07422757
Charge
0
InChI
InChI=1S/C8H10N2O2/c1-5-3-4-7(10(11)12)8(9)6(5)2/h3-4H,9H2,1-2H3
InChIKey
YEFYPFWBLCARLC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1N)C)C
Isomeric Smiles
[N+](=O)(c1ccc(c(c1N)C)C)[O-]
Calculated Properties
JChem
Acid pKa
15.331483
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.761143
LogD (pH = 7.4)
2.7611468
Log P
2.7611468
Molar Refractivity
47.1613
Polarizability
16.877077
Polar Surface Area
69.16
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
No Data Available
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Molecule Details
References
Bioactivity
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