Molecule

ID:43399

General Information
Structure
Molecular Formula
C₁₀H₁₂N₂O₄
Molecular Mass
224.21328
Exact Mass
224.07970687
Charge
0
InChI
InChI=1S/C10H12N2O4/c1-3-11-8-6-7(10(13)16-2)4-5-9(8)12(14)15/h4-6,11H,3H2,1-2H3
InChIKey
MDUFKGRSLMVNCE-UHFFFAOYSA-N
Canonic Smiles
CCNc1cc(ccc1[N+](=O)[O-])C(=O)OC
Isomeric Smiles
c1cc(c(cc1C(=O)OC)NCC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.884874
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3962932
LogD (pH = 7.4)
2.396293
Log P
2.3962932
Molar Refractivity
60.3504
Polarizability
21.515562
Polar Surface Area
84.15
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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