Molecule

ID:86313

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₄
Molecular Mass
209.19864
Exact Mass
209.06880784
Charge
0
InChI
InChI=1S/C10H11NO4/c1-11-6-7(3-4-9(12)13)5-8(11)10(14)15-2/h3-6H,1-2H3,(H,12,13)
InChIKey
QMSJLUUYOILPLB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cn1C)/C=C/C(=O)O
Isomeric Smiles
n1(c(cc(c1)/C=C/C(=O)O)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
4.1340275
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.018184954
LogD (pH = 7.4)
-1.7141166
Log P
1.3631245
Molar Refractivity
54.6182
Polarizability
20.162626
Polar Surface Area
68.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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