Molecule

ID:41759

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c12-9-5-15-8-2-1-6(4-10(13)14)3-7(8)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)
InChIKey
BJCBIJULJONCMY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)NC(=O)CO2
Isomeric Smiles
N1c2c(OCC1=O)ccc(c2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6505167
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4542397
LogD (pH = 7.4)
-2.9324002
Log P
0.39236224
Molar Refractivity
52.1327
Polarizability
19.441738
Polar Surface Area
75.63
Rotatable Bonds
2
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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