Molecule

ID:73898

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c13-9-11-2-1-3-12(8-11)10-15-6-4-14-5-7-15/h1-3,8,14H,4-7,10H2
InChIKey
XDYXEYUQBGLAOZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccc(c1)CN1CCNCC1
Isomeric Smiles
N1(Cc2cc(ccc2)C#N)CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9103695
LogD (pH = 7.4)
-0.58770096
Log P
1.2348105
Molar Refractivity
61.0777
Polarizability
23.705513
Polar Surface Area
39.06
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
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Molecule Details
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References
Bioactivity
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