Molecule

ID:28539

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄
Molecular Mass
289.2866
Exact Mass
289.10625598
Charge
0
InChI
InChI=1S/C14H15N3O4/c1-9-14(17(19)20)10(2)16(15-9)7-12-6-11(8-18)4-5-13(12)21-3/h4-6,8H,7H2,1-3H3
InChIKey
LGQORZMQGBSBIF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1nc(c(c1C)[N+](=O)[O-])C)C=O
Isomeric Smiles
c1(c(n(nc1C)Cc1c(ccc(c1)C=O)OC)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9512552
LogD (pH = 7.4)
1.9513248
Log P
1.9513258
Molar Refractivity
89.6871
Polarizability
28.370388
Polar Surface Area
89.94
Rotatable Bonds
5
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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