Molecule

ID:22308

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-8-3-2-6-7(10-8)4-5-9-6/h2-5,9H,1H3
InChIKey
WTIFEVSWZUSXQL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)cc[nH]2
Isomeric Smiles
c12c(ccc(n1)OC)[nH]cc2
Calculated Properties
JChem
Acid pKa
14.672988
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.676475
LogD (pH = 7.4)
1.6769657
Log P
1.676972
Molar Refractivity
41.3923
Polarizability
17.182938
Polar Surface Area
37.91
Rotatable Bonds
1
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
References
Bioactivity
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