Molecule

ID:44624

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-13-4-6-14(7-5-13)12-3-2-11(15(17)18)8-10(12)9-16/h2-3,8-9H,4-7H2,1H3
InChIKey
HFZHSQQYSJEZPT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])C=O)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.41566297
LogD (pH = 7.4)
1.5118504
Log P
1.5808958
Molar Refractivity
70.4454
Polarizability
25.259394
Polar Surface Area
69.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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