Molecule

ID:72126

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-5-14-11-8(2)6-9(15(17)18)7-10(11)13(3,4)12(14)16/h6-7H,5H2,1-4H3
InChIKey
AXOWQJSPUAUQKT-UHFFFAOYSA-N
Canonic Smiles
CCN1c2c(C)cc(cc2C(C1=O)(C)C)[N+](=O)[O-]
Isomeric Smiles
N1(C(=O)C(c2c1c(cc([N+](=O)[O-])c2)C)(C)C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8453305
LogD (pH = 7.4)
2.8453305
Log P
2.8453305
Molar Refractivity
68.8908
Polarizability
25.488
Polar Surface Area
66.13
Rotatable Bonds
2
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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