Molecule

ID:16620

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-4H,5H2,1H3
InChIKey
XEVMQFARCBZBRP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc2OCOc2cc1C
Isomeric Smiles
c12c(cc(c(c1)C=O)C)OCO2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8224031
LogD (pH = 7.4)
1.8224031
Log P
1.8224031
Molar Refractivity
43.4501
Polarizability
16.471714
Polar Surface Area
35.53
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
No Data Available
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Molecule Details
References
Bioactivity
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