Molecule

ID:87998

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6,10H2,1H3
InChIKey
SNWIPUWAHWNMKG-UHFFFAOYSA-N
Canonic Smiles
NCc1nn(c2c1cccc2)C
Isomeric Smiles
n1c(c2c(cccc2)n1C)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.1641066
LogD (pH = 7.4)
-0.64900744
Log P
0.6272241
Molar Refractivity
59.2403
Polarizability
19.817387
Polar Surface Area
43.84
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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