Molecule

ID:79397

General Information
Structure
Molecular Formula
C₁₆H₁₀O₃
Molecular Mass
250.2488
Exact Mass
250.06299418
Charge
0
InChI
InChI=1S/C16H10O3/c17-14-8-4-1-5-10(14)9-13-15(18)11-6-2-3-7-12(11)16(13)19/h1-9,17H
InChIKey
XKBWDZLGDIYHGT-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1/C=C/1\C(=O)c2c(C1=O)cccc2
Isomeric Smiles
O=C1/C(=C\c2c(cccc2)O)/C(=O)c2c1cccc2
Calculated Properties
JChem
Acid pKa
8.327489
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9543548
LogD (pH = 7.4)
2.906804
Log P
2.9549963
Molar Refractivity
72.6913
Polarizability
27.095428
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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