Molecule

ID:18267

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-2-6-16-15(5-1)14(12-19-16)7-9-18-11-13-4-3-8-17-10-13/h1-6,8,10,12,18-19H,7,9,11H2
InChIKey
CXRBEIYAJRAXGL-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNCc1cnccc1
Calculated Properties
JChem
Acid pKa
17.167559
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7609998
LogD (pH = 7.4)
0.26494655
Log P
2.4258184
Molar Refractivity
77.6032
Polarizability
31.301443
Polar Surface Area
40.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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