Molecule

ID:67967

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₄O₄
Molecular Mass
310.34888
Exact Mass
310.1641052
Charge
0
InChI
InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
InChIKey
QFNFDHNZVTWZED-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/C(=N/C(=O)OC(C)(C)C)/n1cccn1
Isomeric Smiles
C(=O)(/N=C(\n1nccc1)/NC(=O)OC(C)(C)C)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
9.314696
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2054152
LogD (pH = 7.4)
2.2008514
Log P
2.205503
Molar Refractivity
90.1546
Polarizability
30.871492
Polar Surface Area
94.81
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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