Molecule

ID:24986

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₄O₄
Molecular Mass
310.34888
Exact Mass
310.1641052
Charge
0
InChI
InChI=1S/C14H22N4O4/c1-14(2,3)22-13(21)17-6-4-10(5-7-17)8-18-9-11(12(19)20)15-16-18/h9-10H,4-8H2,1-3H3,(H,19,20)
InChIKey
WMPRTQFVSNQREI-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)Cn1nnc(c1)C(=O)O)OC(C)(C)C
Isomeric Smiles
c1(nnn(c1)CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0245597
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9891221
LogD (pH = 7.4)
-2.0204146
Log P
1.4512153
Molar Refractivity
90.1721
Polarizability
30.083393
Polar Surface Area
97.55
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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