Molecule

ID:31359

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₅
Molecular Mass
247.20356
Exact Mass
247.04807239
Charge
0
InChI
InChI=1S/C12H9NO5/c14-9-6-7(3-4-8(9)12(16)17)13-11(15)10-2-1-5-18-10/h1-6,14H,(H,13,15)(H,16,17)
InChIKey
LJIIJMMNGKIFRX-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccco1)Nc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
c1(c(cc(NC(=O)c2occc2)cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8654897
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.45406118
LogD (pH = 7.4)
-1.3595766
Log P
2.1293948
Molar Refractivity
63.2195
Polarizability
22.865347
Polar Surface Area
99.77
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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