Molecule

ID:40477

General Information
Structure
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-2-13-8(11)6-10-9(12)7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,10,12)
InChIKey
PPKUFYUCBZLPPP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CNC(=O)c1ccco1
Isomeric Smiles
C(=O)(c1occc1)NCC(=O)OCC
Calculated Properties
JChem
Acid pKa
13.946937
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.08849414
LogD (pH = 7.4)
0.08849403
Log P
0.08849414
Molar Refractivity
48.0263
Polarizability
18.289223
Polar Surface Area
68.54
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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