Molecule

ID:51284

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀O₃
Molecular Mass
190.1953
Exact Mass
190.06299418
Charge
0
InChI
InChI=1S/C11H10O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-4,9H,5-6H2,(H,13,14)
InChIKey
KTWAOLHYZNAOLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(=O)c2c1cccc2
Isomeric Smiles
c12C(C(=O)O)CCC(=O)c1cccc2
Calculated Properties
JChem
Acid pKa
3.879568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.121525586
LogD (pH = 7.4)
-1.7201581
Log P
1.5038692
Molar Refractivity
50.5666
Polarizability
19.383062
Polar Surface Area
54.37
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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