Molecule

ID:83370

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄
Molecular Mass
202.59178
Exact Mass
202.00328638
Charge
0
InChI
InChI=1S/C8H7ClO4/c1-13-8(12)6-5(10)3-2-4(9)7(6)11/h2-3,10-11H,1H3
InChIKey
TYPINQGMXRRQGD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)ccc(c1O)Cl
Isomeric Smiles
O=C(c1c(c(ccc1O)Cl)O)OC
Calculated Properties
JChem
Acid pKa
8.321073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2729876
LogD (pH = 7.4)
3.2248192
Log P
3.2736368
Molar Refractivity
46.8499
Polarizability
17.992458
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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