Molecule

ID:48264

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-3-12(4-2)9-6-5-8(11(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey
VOFUNOGTXBURFB-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1[N+](=O)[O-])C(=O)O)CC
Isomeric Smiles
c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(CC)CC
Calculated Properties
JChem
Acid pKa
4.3443255
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.209099
LogD (pH = 7.4)
-0.53795964
Log P
2.3924727
Molar Refractivity
64.5647
Polarizability
23.099113
Polar Surface Area
86.36
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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