Molecule

ID:90390

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₂O
Molecular Mass
148.16192
Exact Mass
148.06366289
Charge
0
InChI
InChI=1S/C8H8N2O/c1-10-7-5-3-2-4-6(7)9-8(10)11/h2-5H,1H3,(H,9,11)
InChIKey
PYEHNKXDXBNHQQ-UHFFFAOYSA-N
Canonic Smiles
Cn1c(=O)[nH]c2c1cccc2
Isomeric Smiles
n1(c2c(cccc2)[nH]c1=O)C
Calculated Properties
JChem
Acid pKa
12.931546
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.1904087
LogD (pH = 7.4)
1.1904075
Log P
1.1904087
Molar Refractivity
43.1107
Polarizability
15.601609
Polar Surface Area
32.34
Rotatable Bonds
0
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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