Molecule
ID:122032
General Information
Molecular Formula
C₁₂H₉NO₅
Molecular Mass
247.20356
Exact Mass
247.04807239
Charge
0
InChI
InChI=1S/C12H9NO5/c14-12(15)8-6-10(18-13-8)7-1-2-9-11(5-7)17-4-3-16-9/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey
IKVSBAJCNQWULH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1)c1ccc2c(c1)OCCO2
Isomeric Smiles
c1(noc(c1)c1cc2c(OCCO2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9058833
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.13844214
LogD (pH = 7.4)
-1.7489586
Log P
1.4615835
Molar Refractivity
60.3553
Polarizability
23.969833
Polar Surface Area
81.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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