Molecule

ID:24697

General Information
Structure
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c12-10(13)6-5-9-11-7-3-1-2-4-8(7)14-9/h1-4H,5-6H2,(H,12,13)
InChIKey
FUPQHVOTDIAYLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.5171604
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.24318716
LogD (pH = 7.4)
-1.5272741
Log P
1.2677929
Molar Refractivity
48.0571
Polarizability
19.863777
Polar Surface Area
63.33
Rotatable Bonds
3
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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