Molecule

ID:78231

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂
Molecular Mass
146.14274
Exact Mass
146.03677943
Charge
0
InChI
InChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
InChIKey
IOSGANIYBODQTB-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccccc1C(=O)O
Isomeric Smiles
O=C(c1c(cccc1)C#C)O
Calculated Properties
JChem
Acid pKa
3.4132392
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29324457
LogD (pH = 7.4)
-1.6178671
Log P
1.781664
Molar Refractivity
38.4865
Polarizability
15.229594
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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