Molecule

ID:87531

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-8-7-6(2-4-9-7)3-5-10-8/h2-5,9H,1H3
InChIKey
RHEGHTSBMVYYAM-UHFFFAOYSA-N
Canonic Smiles
COc1nccc2c1[nH]cc2
Isomeric Smiles
n1ccc2c(c1OC)[nH]cc2
Calculated Properties
JChem
Acid pKa
13.8678055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2852018
LogD (pH = 7.4)
1.2910464
Log P
1.2911216
Molar Refractivity
41.7643
Polarizability
17.184345
Polar Surface Area
37.91
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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