Molecule

ID:59562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)
InChIKey
BTFBXFKMCKLOBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
Isomeric Smiles
n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7627344
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.113914184
LogD (pH = 7.4)
-1.6548584
Log P
1.6242809
Molar Refractivity
64.2118
Polarizability
23.45763
Polar Surface Area
86.71
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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