Molecule

ID:88565

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-6-4-7(2)12-9(11-3)8(6)5-10/h4H,1-3H3,(H,11,12)
InChIKey
QCHLKHPBQSTJKM-UHFFFAOYSA-N
Canonic Smiles
CNc1nc(C)cc(c1C#N)C
Isomeric Smiles
n1c(c(c(cc1C)C)C#N)NC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2493953
LogD (pH = 7.4)
1.3226757
Log P
1.3236969
Molar Refractivity
49.7627
Polarizability
17.770557
Polar Surface Area
48.71
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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