Molecule

ID:24604

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2,(H,14,15)
InChIKey
WADQLYMWCOLMMB-UHFFFAOYSA-N
Canonic Smiles
C1CCC(NC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C1NCCCC1
Calculated Properties
JChem
Acid pKa
11.406289
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.7205552
LogD (pH = 7.4)
0.99353933
Log P
1.9533417
Molar Refractivity
59.4308
Polarizability
24.70428
Polar Surface Area
40.71
Rotatable Bonds
1
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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