Molecule

ID:12927

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O
Molecular Mass
279.33638
Exact Mass
279.13716218
Charge
0
InChI
InChI=1S/C17H17N3O/c1-12-4-5-14-8-15(17(21)20-16(14)7-12)11-19-10-13-3-2-6-18-9-13/h2-9,19H,10-11H2,1H3,(H,20,21)
InChIKey
QFLXFWAAEGFBSR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(=O)c(c2)CNCc1cccnc1
Isomeric Smiles
c1c(cc2c(c1)cc(c(=O)[nH]2)CNCc1cnccc1)C
Calculated Properties
JChem
Acid pKa
13.561266
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.36407807
LogD (pH = 7.4)
1.3695282
Log P
2.0578423
Molar Refractivity
85.34
Polarizability
31.827204
Polar Surface Area
54.02
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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