Molecule
ID:50999
General Information
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c1-7(2)12-10-5-4-8(13(15)16)6-9(10)11(14)17-3/h4-7,12H,1-3H3
InChIKey
LQCMEDRULJWVFO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(ccc1NC(C)C)[N+](=O)[O-]
Isomeric Smiles
c1(c(NC(C)C)ccc([N+](=O)[O-])c1)C(=O)OC
Calculated Properties
JChem
Acid pKa
13.067668
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.812868
LogD (pH = 7.4)
2.812868
Log P
2.812868
Molar Refractivity
64.7692
Polarizability
23.339144
Polar Surface Area
84.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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