Molecule

ID:65081

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c11-6-7-5-10-4-2-1-3-8(10)9-7/h1-5,11H,6H2
InChIKey
ROPHYEIJSUUKEO-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2n(c1)cccc2
Isomeric Smiles
c1ccn2c(c1)nc(c2)CO
Calculated Properties
JChem
Acid pKa
14.277672
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.31524655
LogD (pH = 7.4)
0.06547776
Log P
0.07367155
Molar Refractivity
42.2301
Polarizability
15.741283
Polar Surface Area
37.53
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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