Molecule

ID:16895

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-17-7-3-4-8(11(5-7)18-2)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKey
NNRQDSXAXNEQKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC)c1n[nH]c(c1)C(=O)O
Isomeric Smiles
c1(c2cc([nH]n2)C(=O)O)c(cc(cc1)OC)OC
Calculated Properties
Provided by Enamine
CLogP
2.01
H Donor
2
Polar Surface Area
84.44
Rotatable Bonds
4
JChem
Log P
1.57
LogD (pH = 7.4)
-1.81
LogD (pH = 5.5)
-0.43
Rotatable Bonds
4
H Donor
2
H Acceptors
5
Polar Surface Area
84.44
Molar Refractivity
64
Polarizability
24.86
Acid pKa
3.49
Lipinski's Rule of Five
true
LOG S
-2.82
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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