Molecule

ID:33665

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₃
Molecular Mass
251.28168
Exact Mass
251.12699142
Charge
0
InChI
InChI=1S/C12H17N3O3/c1-3-4-15-8(2)5-10(13-15)14-7-9(12(17)18)6-11(14)16/h5,9H,3-4,6-7H2,1-2H3,(H,17,18)
InChIKey
YPGGDBULEADDQB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CCC)N1CC(CC1=O)C(=O)O
Isomeric Smiles
c1(N2C(=O)CC(C2)C(=O)O)nn(c(c1)C)CCC
Calculated Properties
JChem
Acid pKa
3.8301218
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8939804
LogD (pH = 7.4)
-2.4677343
Log P
0.78188646
Molar Refractivity
76.6573
Polarizability
24.61897
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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