Molecule

ID:70204

General Information
Structure
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-6-10(13)7-4-2-3-5-8(7)12-9/h2-6H,1H3,(H,12,13)
InChIKey
RMPKIWQIHSVNCB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(O)c2c(n1)cccc2
Isomeric Smiles
n1c(cc(c2ccccc12)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.874055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0166097
LogD (pH = 7.4)
2.0152347
Log P
2.0166624
Molar Refractivity
53.6135
Polarizability
21.972517
Polar Surface Area
59.42
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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