Molecule

ID:45632

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₄
Molecular Mass
183.16136
Exact Mass
183.05315777
Charge
0
InChI
InChI=1S/C8H9NO4/c10-7(11)3-4-9-8(12)6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,12)(H,10,11)
InChIKey
JYDIWQQDSQKTOK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1ccco1
Isomeric Smiles
c1(C(=O)NCCC(=O)O)occc1
Calculated Properties
JChem
Acid pKa
3.9359834
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.748227
LogD (pH = 7.4)
-3.3718247
Log P
-0.17719513
Molar Refractivity
43.208
Polarizability
16.24347
Polar Surface Area
79.54
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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