Molecule

ID:31172

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-6-3-7(2)12-9(11-6)8(5-13)4-10-12/h3-5H,1-2H3
InChIKey
MYZRYTYZNHXGQA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnn2c1nc(C)cc2C
Isomeric Smiles
c12n(ncc2C=O)c(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6963988
LogD (pH = 7.4)
0.69640636
Log P
0.6964065
Molar Refractivity
60.0988
Polarizability
17.834112
Polar Surface Area
47.26
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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