Molecule

ID:35085

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₄
Molecular Mass
238.23986
Exact Mass
238.09535694
Charge
0
InChI
InChI=1S/C11H14N2O4/c14-7(15)3-4-12-8-9(11(17)10(8)16)13-5-1-2-6-13/h12H,1-6H2,(H,14,15)
InChIKey
CTPJUJRJKUIXND-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC1=C(C(=O)C1=O)N1CCCC1
Isomeric Smiles
C1(=C(C(=O)C1=O)NCCC(=O)O)N1CCCC1
Calculated Properties
JChem
Acid pKa
4.2124276
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.4485558
LogD (pH = 7.4)
-3.1665168
Log P
-0.14139837
Molar Refractivity
61.2791
Polarizability
22.357634
Polar Surface Area
86.71
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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