Molecule

ID:60923

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O
Molecular Mass
291.34708
Exact Mass
291.13716218
Charge
0
InChI
InChI=1S/C18H17N3O/c1-13-16(12-14-8-4-2-5-9-14)17(22)21-18(19-13)20-15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H2,19,20,21,22)
InChIKey
XTLHMSXJVRABLW-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Nc2ccccc2)[nH]c(=O)c1Cc1ccccc1
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)Nc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
11.2150755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5732481
LogD (pH = 7.4)
3.574535
Log P
3.574611
Molar Refractivity
89.3537
Polarizability
33.08267
Polar Surface Area
53.49
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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