Molecule

ID:51912

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-13-9(12)7-2-4-11-5-3-10-8(11)6-7/h2-6H,1H3
InChIKey
KYHRVKMXYXBEQN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccn2c(c1)ncc2
Isomeric Smiles
c12n(ccc(c1)C(=O)OC)ccn2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.15193897
LogD (pH = 7.4)
0.7402063
Log P
0.7630264
Molar Refractivity
47.9617
Polarizability
17.730944
Polar Surface Area
43.6
Rotatable Bonds
2
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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