Molecule

ID:62672

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₄
Molecular Mass
253.2545
Exact Mass
253.10625598
Charge
0
InChI
InChI=1S/C11H15N3O4/c1-18-7-10(15)13-3-2-9(6-13)14-5-8(4-12-14)11(16)17/h4-5,9H,2-3,6-7H2,1H3,(H,16,17)
InChIKey
DDCSPCGDBGYDSF-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)N1CCC(C1)n1ncc(c1)C(=O)O
Isomeric Smiles
c1(cn(nc1)C1CN(C(=O)COC)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4260354
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.9896538
LogD (pH = 7.4)
-4.319323
Log P
-0.921692
Molar Refractivity
73.5279
Polarizability
23.68586
Polar Surface Area
84.66
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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