Molecule

ID:116439

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₅O
Molecular Mass
205.21654
Exact Mass
205.09636
Charge
0
InChI
InChI=1S/C9H11N5O/c1-15-8-4-2-7(3-5-8)14-9(6-10)11-12-13-14/h2-5H,6,10H2,1H3
InChIKey
YSBPPWWIMSTCKH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1nnnc1CN
Isomeric Smiles
n1(c(nnn1)CN)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.094418
LogD (pH = 7.4)
-0.4261037
Log P
0.051933777
Molar Refractivity
57.2565
Polarizability
21.54362
Polar Surface Area
78.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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