Molecule

ID:53629

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKey
PJUXPMVQAZLJEX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(NCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.5866442
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.7279358
LogD (pH = 7.4)
-4.8172693
Log P
1.2315902
Molar Refractivity
49.5926
Polarizability
18.096825
Polar Surface Area
86.63
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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