Molecule

ID:69219

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-10-8-3-2-7(11)4-6(8)5-9-10/h2-5,11H,1H3
InChIKey
NNIUCKWMURTFEZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)cnn2C
Isomeric Smiles
n1(ncc2cc(ccc12)O)C
Calculated Properties
JChem
Acid pKa
9.45546
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1163425
LogD (pH = 7.4)
1.1126366
Log P
1.1164185
Molar Refractivity
53.27
Polarizability
17.010048
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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