Molecule

ID:22008

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₄
Molecular Mass
264.27714
Exact Mass
264.111007
Charge
0
InChI
InChI=1S/C13H16N2O4/c1-9-7-11(4-5-12(9)15(18)19)14-6-2-3-10(8-14)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKey
UCQCRJZDSWSGEA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc(c(c1)C)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)N1CC(CCC1)C(=O)O)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
3.7643929
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0255462
LogD (pH = 7.4)
-0.5153621
Log P
2.7637134
Molar Refractivity
71.0804
Polarizability
25.996052
Polar Surface Area
86.36
Rotatable Bonds
3
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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