Molecule

ID:17659

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₃O₂
Molecular Mass
223.27158
Exact Mass
223.1320768
Charge
0
InChI
InChI=1S/C11H17N3O2/c1-6(2)9(10(15)16)14-11-12-7(3)5-8(4)13-11/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
InChIKey
IQCAKXCKEWRBAD-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)Nc1nc(C)cc(n1)C)C
Isomeric Smiles
c1(NC(C(C)C)C(=O)O)nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
3.7458537
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.33437154
LogD (pH = 7.4)
-1.7978991
Log P
-0.01923207
Molar Refractivity
61.6192
Polarizability
22.956713
Polar Surface Area
75.11
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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