Molecule

ID:75799

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c1-13-8-2-4-12-5-3-11-9(12)7(8)6-10/h2-5H,1H3
InChIKey
LILFJNZTHRZHSK-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(OC)ccn2c1ncc2
Isomeric Smiles
n12ccnc1c(c(OC)cc2)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.41851512
LogD (pH = 7.4)
0.4574501
Log P
0.45797434
Molar Refractivity
48.1212
Polarizability
17.652636
Polar Surface Area
50.32
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
No Data Available
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Molecule Details
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References
Bioactivity
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