Molecule

ID:27588

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12(16)17/h2-7H,1H3,(H,13,15)(H,16,17)/b6-5+
InChIKey
YYXORIWGLJYIAI-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)Nc1cccc(c1)C(=O)C
Isomeric Smiles
C(=O)(/C=C/C(=O)O)Nc1cc(C(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
3.0851176
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4333838
LogD (pH = 7.4)
-2.5125382
Log P
0.9510351
Molar Refractivity
63.2871
Polarizability
22.944998
Polar Surface Area
83.47
Rotatable Bonds
4
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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