Molecule
ID:74134
General Information
Molecular Formula
C₉H₁₂N₂O₂
Molecular Mass
180.20378
Exact Mass
180.08987763
Charge
0
InChI
InChI=1S/C9H12N2O2/c1-6(2)7-3-4-8(10)9(5-7)11(12)13/h3-6H,10H2,1-2H3
InChIKey
SBXKBHDWJBOCIG-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(c(c1)[N+](=O)[O-])N)C
Isomeric Smiles
Nc1c(cc(cc1)C(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
16.324892
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.979311
LogD (pH = 7.4)
2.9793131
Log P
2.9793131
Molar Refractivity
52.2739
Polarizability
18.783476
Polar Surface Area
71.84
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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