Molecule

ID:72222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄
Molecular Mass
275.26002
Exact Mass
275.09060591
Charge
0
InChI
InChI=1S/C13H13N3O4/c14-11(8-13(17)18)12-2-1-7-15(12)9-3-5-10(6-4-9)16(19)20/h1-7,11H,8,14H2,(H,17,18)
InChIKey
QPTSBCSINGPCKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccn1c1ccc(cc1)[N+](=O)[O-])N
Isomeric Smiles
n1(c(C(CC(=O)O)N)ccc1)c1ccc([N+](=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
3.4646716
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.6380608
LogD (pH = 7.4)
-1.6392471
Log P
-1.6361115
Molar Refractivity
81.9402
Polarizability
27.756712
Polar Surface Area
114.07
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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