Molecule

ID:10518

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-8-7-9(2)14-12(13-8)15-5-3-10(4-6-15)11(16)17/h7,10H,3-6H2,1-2H3,(H,16,17)
InChIKey
HKGJIAQYOSHPHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc(C)cc(n1)C
Isomeric Smiles
c1(cc(nc(n1)N1CCC(CC1)C(=O)O)C)C
Calculated Properties
JChem
Acid pKa
4.0113707
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.37338537
LogD (pH = 7.4)
-1.9381281
Log P
-0.08574372
Molar Refractivity
64.6618
Polarizability
24.072666
Polar Surface Area
66.32
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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