Molecule

ID:50305

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2
InChIKey
OTYQMHKAYHPBDY-UHFFFAOYSA-N
Canonic Smiles
c1ncc2c(n1)CC1NC2CC1
Isomeric Smiles
c12c(CC3NC1CC3)ncnc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9634233
LogD (pH = 7.4)
-1.8361725
Log P
0.20312782
Molar Refractivity
45.5835
Polarizability
17.73009
Polar Surface Area
37.81
Rotatable Bonds
0
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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