Molecule

ID:60292

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-2-7(6-9-3-1)8-10-4-5-11-8/h1-3,6H,4-5H2,(H,10,11)
InChIKey
MBRFGGHJIHPHGK-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)C1=NCCN1
Isomeric Smiles
N1C(=NCC1)c1cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.2276216
LogD (pH = 7.4)
-0.8446412
Log P
0.0058023846
Molar Refractivity
42.861
Polarizability
16.07424
Polar Surface Area
37.28
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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