Molecule

ID:80155

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c1-12-8-5-6(13-2)3-4-7(8)9(10)11-12/h3-5H,1-2H3,(H2,10,11)
InChIKey
CXHKBOGVQFHMCG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)n(C)nc2N
Isomeric Smiles
n1(c2c(ccc(c2)OC)c(n1)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0268111
LogD (pH = 7.4)
1.0278311
Log P
1.0278441
Molar Refractivity
62.7662
Polarizability
20.047926
Polar Surface Area
53.07
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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