Molecule

ID:18392

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃
Molecular Mass
161.20374
Exact Mass
161.09529737
Charge
0
InChI
InChI=1S/C9H11N3/c1-2-12-6-11-8-5-7(10)3-4-9(8)12/h3-6H,2,10H2,1H3
InChIKey
JVESLFWSVWNBQV-UHFFFAOYSA-N
Canonic Smiles
CCn1cnc2c1ccc(c2)N
Isomeric Smiles
n1c2c(n(c1)CC)ccc(c2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.13729142
LogD (pH = 7.4)
0.85232204
Log P
1.011062
Molar Refractivity
49.3142
Polarizability
19.411018
Polar Surface Area
43.84
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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