Molecule

ID:18038

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5,10H2,1H3,(H,11,12)
InChIKey
DTGZSWYLXQOOPV-UHFFFAOYSA-N
Canonic Smiles
NCc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CN
Calculated Properties
JChem
Acid pKa
11.760938
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5057496
LogD (pH = 7.4)
0.18178503
Log P
0.9718603
Molar Refractivity
47.8101
Polarizability
19.824236
Polar Surface Area
54.7
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
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Molecule Details
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References
Bioactivity
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