Molecule

ID:45235

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-8-6-2-4-9-7(6)3-5-10-8/h2-5,9H,1H3
InChIKey
LNIKWYIVQUDQTM-UHFFFAOYSA-N
Canonic Smiles
COc1nccc2c1cc[nH]2
Isomeric Smiles
c12c(nccc1[nH]cc2)OC
Calculated Properties
JChem
Acid pKa
13.120276
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.49093834
LogD (pH = 7.4)
1.2572613
Log P
1.2911216
Molar Refractivity
41.7643
Polarizability
17.18247
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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