Molecule

ID:71078

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O
Molecular Mass
146.14604
Exact Mass
146.04801282
Charge
0
InChI
InChI=1S/C8H6N2O/c11-5-7-8-6(1-3-9-7)2-4-10-8/h1-5,10H
InChIKey
KPAOFKCPGFSNPO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1nccc2c1[nH]cc2
Isomeric Smiles
c12c(nccc2cc[nH]1)C=O
Calculated Properties
JChem
Acid pKa
13.449623
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2223655
LogD (pH = 7.4)
1.2411355
Log P
1.2413808
Molar Refractivity
41.1864
Polarizability
16.55945
Polar Surface Area
45.75
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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