Molecule

ID:25113

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-8-4-3-5-9-11(8)14-10(13-9)6-7-12-2/h3-5,12H,6-7H2,1-2H3,(H,13,14)
InChIKey
LFARBAVQYFZEMY-UHFFFAOYSA-N
Canonic Smiles
CNCCc1nc2c([nH]1)cccc2C
Isomeric Smiles
n1c([nH]c2c1c(ccc2)C)CCNC
Calculated Properties
JChem
Acid pKa
12.920857
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.0568635
LogD (pH = 7.4)
-0.64728284
Log P
1.6414534
Molar Refractivity
57.2841
Polarizability
23.437592
Polar Surface Area
40.71
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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