Molecule

ID:11092

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₅
Molecular Mass
247.20356
Exact Mass
247.04807239
Charge
0
InChI
InChI=1S/C12H9NO5/c14-11(10-4-2-6-18-10)13-9(12(15)16)7-8-3-1-5-17-8/h1-7H,(H,13,14)(H,15,16)/b9-7+
InChIKey
GJTMOBINDWOQAV-VQHVLOKHSA-N
Canonic Smiles
OC(=O)/C(=C\c1ccco1)/NC(=O)c1ccco1
Isomeric Smiles
C(=C\c1occc1)(/NC(=O)c1occc1)\C(=O)O
Calculated Properties
JChem
Acid pKa
2.0629125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.4061966
LogD (pH = 7.4)
-2.749018
Log P
0.773762
Molar Refractivity
61.5809
Polarizability
22.514088
Polar Surface Area
92.68
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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