Molecule

ID:44370

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-9-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,9,10)
InChIKey
RNDXNZLSLYKBAX-UHFFFAOYSA-N
Canonic Smiles
CNc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)NC
Calculated Properties
JChem
Acid pKa
13.833751
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4768698
LogD (pH = 7.4)
1.4768931
Log P
1.4768935
Molar Refractivity
42.3902
Polarizability
16.803335
Polar Surface Area
38.06
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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