Molecule

ID:37492

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c13-7-8-3-1-6-12(8)9-10-4-2-5-11-9/h1-7H
InChIKey
RYDIJFWGFYURLN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccn1c1ncccn1
Isomeric Smiles
n1(c(ccc1)C=O)c1ncccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3225287
LogD (pH = 7.4)
1.3225434
Log P
1.3225436
Molar Refractivity
58.8822
Polarizability
17.761904
Polar Surface Area
47.78
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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