Molecule

ID:33869

General Information
Structure
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-3-15-8(2)10(5-13-15)7-14-6-9(12(17)18)4-11(14)16/h5,9H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKey
KPUGDWQKZJUPAL-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CN2CC(CC2=O)C(=O)O)cnn1CC
Isomeric Smiles
c1(c(n(nc1)CC)C)CN1C(=O)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9104936
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8811206
LogD (pH = 7.4)
-3.485603
Log P
-0.39285803
Molar Refractivity
76.6548
Polarizability
24.625093
Polar Surface Area
75.43
Rotatable Bonds
4
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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