Molecule

ID:44146

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-5-9(12)11-7-3-2-6(10(13)14)4-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
InChIKey
RPOUWCXCBDMKRO-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2ccc(cc2OC1C)C(=O)O
Isomeric Smiles
N1C(=O)C(Oc2c1ccc(C(=O)O)c2)C
Calculated Properties
JChem
Acid pKa
3.9411032
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.58514243
LogD (pH = 7.4)
-2.2109299
Log P
0.9809611
Molar Refractivity
52.5752
Polarizability
19.417755
Polar Surface Area
75.63
Rotatable Bonds
1
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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