Molecule

ID:88773

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-2-4-12(5-3-11)15(17)18/h2-5H,6-9H2,1H3
InChIKey
QUZMCJMGHMRZHA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
N1(c2ccc(cc2)[N+](=O)[O-])CCN(CC1)C(=O)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0952873
LogD (pH = 7.4)
1.0952878
Log P
1.0952878
Molar Refractivity
68.1326
Polarizability
24.903355
Polar Surface Area
69.37
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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