Molecule

ID:87403

General Information
Structure
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-10-5-6-4-7(11)2-3-8(6)9-10/h2-5,11H,1H3
InChIKey
WORIZMDSXJNMLZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)cn(n2)C
Isomeric Smiles
n1(cc2cc(ccc2n1)O)C
Calculated Properties
JChem
Acid pKa
9.431526
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4727861
LogD (pH = 7.4)
1.4688727
Log P
1.4728676
Molar Refractivity
53.0205
Polarizability
17.01791
Polar Surface Area
38.05
Rotatable Bonds
0
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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