Molecule

ID:114508

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-11-6-5-9(10-3-2-8-18-10)13-14(11)7-1-4-12(16)17/h2-3,5-6,8H,1,4,7H2,(H,16,17)
InChIKey
GAZVSXHCYJWGRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(ccc1=O)c1ccco1
Isomeric Smiles
n1n(c(=O)ccc1c1occc1)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1578636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7111791
LogD (pH = 7.4)
-2.4142165
Log P
0.64746255
Molar Refractivity
63.53
Polarizability
23.50371
Polar Surface Area
83.11
Rotatable Bonds
5
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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