Molecule

ID:17554

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₂
Molecular Mass
261.31956
Exact Mass
261.14772686
Charge
0
InChI
InChI=1S/C14H19N3O2/c1-9-15-8-17(16-9)14-5-10-2-11(6-14)4-13(3-10,7-14)12(18)19/h8,10-11H,2-7H2,1H3,(H,18,19)
InChIKey
DNPCEUBJGPSDRU-UHFFFAOYSA-N
Canonic Smiles
Cc1ncn(n1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C12(n3cnc(n3)C)CC3(CC(C1)CC(C2)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
4.043835
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.13089237
LogD (pH = 7.4)
-1.5541998
Log P
1.5136081
Molar Refractivity
80.569
Polarizability
26.642078
Polar Surface Area
68.01
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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