Molecule

ID:58769

General Information
Structure
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Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9/h2-6,12H,1H3
InChIKey
VFIJGAWYVXDYLK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
c1c2c(ccc1)[nH]cc2C(=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.993123
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9684768
LogD (pH = 7.4)
1.9684662
Log P
1.9684769
Molar Refractivity
54.1113
Polarizability
21.872551
Polar Surface Area
59.16
Rotatable Bonds
3
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
No Data Available
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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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