Molecule

ID:37873

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₄
Molecular Mass
295.33424
Exact Mass
295.15320617
Charge
0
InChI
InChI=1S/C14H21N3O4/c1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4/h5-8H2,1-4H3,(H,15,16)
InChIKey
XLEGNBXLLFAJCK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]c2c1CN(CC2)C(=O)OC(C)(C)C
Isomeric Smiles
C1CN(Cc2c1[nH]nc2C(=O)OCC)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.558796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3962579
LogD (pH = 7.4)
1.3933662
Log P
1.3962951
Molar Refractivity
77.6879
Polarizability
29.395283
Polar Surface Area
84.52
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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