Molecule

ID:18639

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c1-6(9(12)13)11-7-4-2-3-5-8(7)15-10(11)14/h2-6H,1H3,(H,12,13)
InChIKey
UUBVLNODMJCOTD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1c(=O)oc2c1cccc2)C
Isomeric Smiles
c1(=O)n(c2c(o1)cccc2)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3699756
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8738165
LogD (pH = 7.4)
-2.1678708
Log P
1.2424402
Molar Refractivity
49.9586
Polarizability
19.436592
Polar Surface Area
66.84
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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