Molecule

ID:43880

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃
Molecular Mass
133.15058
Exact Mass
133.06399724
Charge
0
InChI
InChI=1S/C7H7N3/c1-9-7-6(5-8)3-2-4-10-7/h2-4H,1H3,(H,9,10)
InChIKey
AGZQPTBBDDQFKJ-UHFFFAOYSA-N
Canonic Smiles
CNc1ncccc1C#N
Isomeric Smiles
c1ccnc(c1C#N)NC
Calculated Properties
JChem
Acid pKa
19.716057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6773653
LogD (pH = 7.4)
0.6788858
Log P
0.67890525
Molar Refractivity
40.13
Polarizability
14.242487
Polar Surface Area
48.71
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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