Molecule

ID:37180

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-7-3-2-4-9-11-8(5-10)6-12(7)9/h2-4,6H,5,10H2,1H3
InChIKey
FLWNBGDEYAEUQS-UHFFFAOYSA-N
Canonic Smiles
NCc1cn2c(n1)cccc2C
Isomeric Smiles
c1c(n2c(cc1)nc(c2)CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.6087763
LogD (pH = 7.4)
-1.04749
Log P
0.16635108
Molar Refractivity
49.0373
Polarizability
18.41777
Polar Surface Area
43.32
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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