Molecule

ID:16586

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃
Molecular Mass
189.2569
Exact Mass
189.1265975
Charge
0
InChI
InChI=1S/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)
InChIKey
VMZCBGQDEWCDBV-UHFFFAOYSA-N
Canonic Smiles
CNCCCc1nc2c([nH]1)cccc2
Isomeric Smiles
c12c(nc([nH]1)CCCNC)cccc2
Calculated Properties
JChem
Acid pKa
12.54523
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.3328552
LogD (pH = 7.4)
-1.2967521
Log P
1.4166932
Molar Refractivity
56.9979
Polarizability
23.519745
Polar Surface Area
40.71
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
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References
Bioactivity
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