Molecule

ID:23799

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-11-7-3-5-10-8-6(7)2-4-9-8/h2-5H,1H3,(H,9,10)
InChIKey
DNIKOOPKCLWWPO-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1cc[nH]2
Isomeric Smiles
c1cnc2c(c1OC)cc[nH]2
Calculated Properties
JChem
Acid pKa
14.208612
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7160682
LogD (pH = 7.4)
1.0566281
Log P
1.0641261
Molar Refractivity
41.4034
Polarizability
16.494959
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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