Molecule

ID:35760

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₂
Molecular Mass
297.35166
Exact Mass
297.14772686
Charge
0
InChI
InChI=1S/C17H19N3O2/c1-12-3-2-4-14(9-12)15-10-16(19-11-18-15)20-7-5-13(6-8-20)17(21)22/h2-4,9-11,13H,5-8H2,1H3,(H,21,22)
InChIKey
NLCUXDZVAJLNNX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncnc(c1)c1cccc(c1)C
Isomeric Smiles
c1(cc(ncn1)c1cc(ccc1)C)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.9024024
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7989854
LogD (pH = 7.4)
0.21886566
Log P
2.2715771
Molar Refractivity
85.6517
Polarizability
33.21661
Polar Surface Area
66.32
Rotatable Bonds
3
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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