Molecule

ID:115544

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₄O₃
Molecular Mass
304.3443
Exact Mass
304.15354052
Charge
0
InChI
InChI=1S/C15H20N4O3/c1-8-9(2)16-15(17-14(8)21)19-11(4)12(10(3)18-19)6-7-13(20)22-5/h6-7H2,1-5H3,(H,16,17,21)
InChIKey
RLSSQWXWXRRZKL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1c(C)nn(c1C)c1nc(C)c(c(=O)[nH]1)C
Isomeric Smiles
c1(n2nc(c(c2C)CCC(=O)OC)C)[nH]c(=O)c(c(n1)C)C
Calculated Properties
JChem
Acid pKa
10.816762
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.99776834
LogD (pH = 7.4)
0.9990314
Log P
0.99919677
Molar Refractivity
93.7862
Polarizability
30.852482
Polar Surface Area
85.58
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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