Molecule

ID:33387

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₂
Molecular Mass
176.17202
Exact Mass
176.05857751
Charge
0
InChI
InChI=1S/C9H8N2O2/c1-12-8(10)9-11-6-4-2-3-5-7(6)13-9/h2-5,10H,1H3
InChIKey
ZKRHPRACUIWAPS-UHFFFAOYSA-N
Canonic Smiles
COC(=N)c1nc2c(o1)cccc2
Isomeric Smiles
c1(nc2c(o1)cccc2)C(=N)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4786664
LogD (pH = 7.4)
1.4804592
Log P
1.4804821
Molar Refractivity
56.9665
Polarizability
18.918993
Polar Surface Area
59.11
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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