Molecule

ID:39900

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClO₅
Molecular Mass
256.63916
Exact Mass
256.01385107
Charge
0
InChI
InChI=1S/C11H9ClO5/c1-15-6-2-4-7(5-3-6)16-9-8(12)10(13)17-11(9)14/h2-5,10,13H,1H3
InChIKey
CTJVVFCVKQHUJA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OC1=C(Cl)C(OC1=O)O
Isomeric Smiles
C1(=C(C(OC1=O)O)Cl)Oc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
10.625754
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5366751
LogD (pH = 7.4)
1.5364203
Log P
1.5366783
Molar Refractivity
59.684
Polarizability
23.291069
Polar Surface Area
64.99
Rotatable Bonds
3
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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