Molecule

ID:123346

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2
InChIKey
KNDQHSIWLOJIGP-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)C2C1C1C=CC2C1
Isomeric Smiles
C1(=O)OC(=O)C2C1C1C=CC2C1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.550895
LogD (pH = 7.4)
0.550895
Log P
0.550895
Molar Refractivity
40.691
Polarizability
15.774375
Polar Surface Area
43.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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