Molecule

ID:41437

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₃
Molecular Mass
263.29238
Exact Mass
263.12699142
Charge
0
InChI
InChI=1S/C13H17N3O3/c1-9-10(7-14)12(17)15(2)13(18)11(9)8-16-3-5-19-6-4-16/h18H,3-6,8H2,1-2H3
InChIKey
QBZBCWCKBBKZBI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)c(CN2CCOCC2)c(n(c1=O)C)O
Isomeric Smiles
c1(c(=O)n(c(c(c1C)CN1CCOCC1)O)C)C#N
Calculated Properties
JChem
Acid pKa
8.37738
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6415076
LogD (pH = 7.4)
-0.17666753
Log P
-0.11542437
Molar Refractivity
80.4141
Polarizability
26.667532
Polar Surface Area
76.8
Rotatable Bonds
2
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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