Molecule

ID:16998

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19)
InChIKey
KWTFEALFRDBRNW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CCc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
c12c([nH]c(n1)CCc1ccc(cc1)N)ccc(c2)C
Calculated Properties
JChem
Acid pKa
12.828737
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3245285
LogD (pH = 7.4)
3.282574
Log P
3.3459725
Molar Refractivity
78.4737
Polarizability
30.742546
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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