Molecule

ID:90214

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)
InChIKey
YBTVSGCNBZPRBD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
O=C(c1c(cc(cc1)NC(=O)C)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.27
LogD (pH = 5.5)
-1.36
Log P
1.21
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.88
Polar Surface Area
86.63
Polarizability
18.69
Molar Refractivity
50.16
LOG S
-1.27
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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