Molecule

ID:28462

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7H2,(H,14,15)
InChIKey
UCVVPEUOVNJIJP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NC1CCCCC1
Isomeric Smiles
c1(c(C#N)cccn1)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
17.927048
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.476853
LogD (pH = 7.4)
2.4781592
Log P
2.4781759
Molar Refractivity
61.1442
Polarizability
22.722948
Polar Surface Area
48.71
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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