Molecule

ID:13095

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c13-8-4-1-3-7-10(8)12(18)14(11(7)17)6-2-5-9(15)16/h1,3-4H,2,5-6,13H2,(H,15,16)
InChIKey
OEJGABYPZWARAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCN1C(=O)c2c(C1=O)c(N)ccc2
Isomeric Smiles
c12c(c(ccc1)N)C(=O)N(C2=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.8006907
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9705862
LogD (pH = 7.4)
-2.525282
Log P
0.7418304
Molar Refractivity
64.4509
Polarizability
23.271059
Polar Surface Area
100.7
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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