Molecule

ID:24873

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄
Molecular Mass
275.26002
Exact Mass
275.09060591
Charge
0
InChI
InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKey
JJKZCGLFVALIHV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)nn(c1C)Cc1cccc(c1)C(=O)O
Isomeric Smiles
c1(c(n(nc1C)Cc1cc(C(=O)O)ccc1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.0329556
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.57409537
LogD (pH = 7.4)
-1.0870461
Log P
2.0540776
Molar Refractivity
83.8961
Polarizability
26.31002
Polar Surface Area
100.94
Rotatable Bonds
4
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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