Molecule

ID:50361

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃
Molecular Mass
149.19304
Exact Mass
149.09529737
Charge
0
InChI
InChI=1S/C8H11N3/c1-2-8-10-4-6-3-9-5-7(6)11-8/h4,9H,2-3,5H2,1H3
InChIKey
QZSKCCGHFJFUOS-UHFFFAOYSA-N
Canonic Smiles
CCc1ncc2c(n1)CNC2
Isomeric Smiles
n1c2c(cnc1CC)CNC2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5228277
LogD (pH = 7.4)
0.17335474
Log P
0.644416
Molar Refractivity
43.254
Polarizability
16.616066
Polar Surface Area
37.81
Rotatable Bonds
1
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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