Molecule

ID:12929

General Information
Structure
Molecular Formula
C₁₈H₁₉N₃O
Molecular Mass
293.36296
Exact Mass
293.15281224
Charge
0
InChI
InChI=1S/C18H19N3O/c1-2-13-5-6-17-15(8-13)9-16(18(22)21-17)12-20-11-14-4-3-7-19-10-14/h3-10,20H,2,11-12H2,1H3,(H,21,22)
InChIKey
FYYAGFXAHPEHIR-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1cccnc1
Isomeric Smiles
c1cc2c(cc1CC)cc(c(=O)[nH]2)CNCc1cnccc1
Calculated Properties
JChem
Acid pKa
13.845241
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.08860129
LogD (pH = 7.4)
1.8216699
Log P
2.5024111
Molar Refractivity
89.941
Polarizability
33.671196
Polar Surface Area
54.02
Rotatable Bonds
5
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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