Molecule

ID:54983

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-7(11(12(15)16)13(17)18)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H,15,16)(H,17,18)
InChIKey
DLICVCMABOEGAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=C(c1c[nH]c2c1cccc2)C)C(=O)O
Isomeric Smiles
C(=O)(C(=C(C)c1c[nH]c2c1cccc2)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.2387302
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2354249
LogD (pH = 7.4)
-4.2110515
Log P
2.121486
Molar Refractivity
64.5027
Polarizability
25.591671
Polar Surface Area
90.39
Rotatable Bonds
3
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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