Molecule

ID:60742

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H9NO4/c12-8-3-1-2-7-5(8)4-6(10(14)15)9(13)11-7/h4H,1-3H2,(H,11,13)(H,14,15)
InChIKey
PTCQJJXCYVJSNQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1cc(C(=O)O)c(=O)[nH]2
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)C(=O)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8059103
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.810868
LogD (pH = 7.4)
-3.3741596
Log P
-0.114379235
Molar Refractivity
52.2367
Polarizability
19.121826
Polar Surface Area
83.47
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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