Molecule

ID:22144

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₅
Molecular Mass
293.2753
Exact Mass
293.1011706
Charge
0
InChI
InChI=1S/C13H15N3O5/c14-12(17)8-3-5-15(6-4-8)10-2-1-9(13(18)19)7-11(10)16(20)21/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)
InChIKey
FZJFGIHHQKBXBT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)O
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3434963
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.23905833
LogD (pH = 7.4)
-1.9859806
Log P
0.9450248
Molar Refractivity
75.2716
Polarizability
27.344742
Polar Surface Area
129.45
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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