Molecule

ID:84722

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₃
Molecular Mass
236.26704
Exact Mass
236.11609238
Charge
0
InChI
InChI=1S/C12H16N2O3/c15-9-10-4-5-11(12(8-10)14(16)17)13-6-2-1-3-7-13/h4-5,8,15H,1-3,6-7,9H2
InChIKey
KEWKMSUQVJXYPO-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)CO)N1CCCCC1)[O-]
Calculated Properties
JChem
Acid pKa
14.79734
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.104232
LogD (pH = 7.4)
2.1042895
Log P
2.1042902
Molar Refractivity
66.7692
Polarizability
24.286932
Polar Surface Area
69.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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