Molecule

ID:13006

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,15)
InChIKey
HBOGHPAOOWUTLB-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.387169
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1550696
LogD (pH = 7.4)
-1.0642433
Log P
1.4861466
Molar Refractivity
59.8408
Polarizability
24.622198
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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