Molecule

ID:114957

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₄
Molecular Mass
234.2081
Exact Mass
234.06405681
Charge
0
InChI
InChI=1S/C11H10N2O4/c1-17-10-4-6(2-3-9(10)14)7-5-8(11(15)16)13-12-7/h2-5,14H,1H3,(H,12,13)(H,15,16)
InChIKey
OPWHJFYYXXCQFH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)c1n[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)c1cc(c(cc1)O)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.490956
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.5781255
LogD (pH = 7.4)
-1.9560156
Log P
1.426853
Molar Refractivity
60.0874
Polarizability
23.56601
Polar Surface Area
95.44
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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