Molecule

ID:64423

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2
InChIKey
IEWVBBWTJOHHCY-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1cccc2c1OCCO2
Isomeric Smiles
c1(c2c(OCCO2)ccc1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6772909
LogD (pH = 7.4)
1.6772909
Log P
1.6772909
Molar Refractivity
48.1301
Polarizability
18.463747
Polar Surface Area
35.53
Rotatable Bonds
1
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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