Molecule

ID:90563

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-12-2-3-13-8-4-7(5-10)6-11-9(8)12/h4,6H,2-3H2,1H3
InChIKey
VLSVLSBIHZDQTF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc2c(c1)OCCN2C
Isomeric Smiles
O1c2c(ncc(c2)C#N)N(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.98474103
LogD (pH = 7.4)
0.9849718
Log P
0.98497474
Molar Refractivity
48.859
Polarizability
17.88975
Polar Surface Area
49.15
Rotatable Bonds
0
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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