Molecule

ID:28416

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
InChIKey
RLISWLLILOTWGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccccc1C(=O)N
Isomeric Smiles
c1(C(=O)N)c(OCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.2692723
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0677848
LogD (pH = 7.4)
-3.288233
Log P
0.14419815
Molar Refractivity
47.6842
Polarizability
18.138477
Polar Surface Area
89.62
Rotatable Bonds
4
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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