Molecule

ID:126119

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3
InChIKey
OTPPJICEBWOCKD-UHFFFAOYSA-N
Canonic Smiles
CCCN(n1ccc2c1cccc2)c1ccncc1
Isomeric Smiles
CCCN(c1ccncc1)n1ccc2ccccc12
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.44481125
LogD (pH = 7.4)
0.067661054
Log P
3.2136617
Molar Refractivity
89.1568
Polarizability
30.961668
Polar Surface Area
21.06
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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