Molecule

ID:44827

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-10(2,9(12)13)7-3-5-8(6-4-7)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
AFRRWJPNQKSTEY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)[N+](=O)[O-])(C)C
Isomeric Smiles
c1(ccc(cc1)C(C(=O)O)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.440511
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.601192
LogD (pH = 7.4)
-0.7423352
Log P
2.6499789
Molar Refractivity
52.7616
Polarizability
20.132008
Polar Surface Area
80.44
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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