Molecule

ID:70502

General Information
Structure
MolImage
Molecular Formula
C₈H₆O
Molecular Mass
118.13264
Exact Mass
118.04186481
Charge
0
InChI
InChI=1S/C8H6O/c9-8-5-6-3-1-2-4-7(6)8/h1-4H,5H2
InChIKey
XOGFXHMYHKGOGP-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c1cccc2
Isomeric Smiles
c12ccccc1C(=O)C2
Calculated Properties
JChem
Acid pKa
13.065317
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.3919873
LogD (pH = 7.4)
1.3919864
Log P
1.3919873
Molar Refractivity
35.1247
Polarizability
13.332314
Polar Surface Area
17.07
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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