Molecule

ID:69498

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₂
Molecular Mass
146.14274
Exact Mass
146.03677943
Charge
0
InChI
InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
InChIKey
SJXHLZCPDZPBPW-UHFFFAOYSA-N
Canonic Smiles
C#Cc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)C#C)O
Calculated Properties
JChem
Acid pKa
4.2319436
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.49316257
LogD (pH = 7.4)
-1.2298051
Log P
1.781664
Molar Refractivity
38.4865
Polarizability
15.22724
Polar Surface Area
37.3
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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