Molecule

ID:118353

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃
Molecular Mass
251.32628
Exact Mass
251.14224756
Charge
0
InChI
InChI=1S/C16H17N3/c1-18-9-4-7-15(18)16(11-17)19-10-8-13-5-2-3-6-14(13)12-19/h2-7,9,16H,8,10,12H2,1H3
InChIKey
KGJMLHCCSMBQNU-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccn1C)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(C(c2n(ccc2)C)C#N)Cc2c(CC1)cccc2
Calculated Properties
JChem
Acid pKa
14.619331
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5996947
LogD (pH = 7.4)
2.6497767
Log P
2.650454
Molar Refractivity
76.8651
Polarizability
29.169373
Polar Surface Area
31.96
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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