Molecule

ID:48490

General Information
Structure
Molecular Formula
C₁₇H₁₉N₃O₂
Molecular Mass
297.35166
Exact Mass
297.14772686
Charge
0
InChI
InChI=1S/C17H19N3O2/c21-17(22)15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,22)
InChIKey
AEDGEHFRJKMLTH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
2.2219493
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.16805886
LogD (pH = 7.4)
-0.08583472
Log P
-0.018228943
Molar Refractivity
86.5621
Polarizability
32.492085
Polar Surface Area
56.67
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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