Molecule

ID:101225

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-6-11-9(12-13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
InChIKey
CTRGRIHPFAVSOF-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1noc(n1)C
Isomeric Smiles
n1c(noc1C)c1cc(N)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5743806
LogD (pH = 7.4)
1.5762424
Log P
1.5762663
Molar Refractivity
61.2263
Polarizability
18.615229
Polar Surface Area
64.94
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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