Molecule

ID:5156

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClO₄
Molecular Mass
314.71984
Exact Mass
314.03458651
Charge
0
InChI
InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
InChIKey
ZOCADHRNWNJARU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
Isomeric Smiles
O=c1oc2c(c(C=O)c1)ccc(c2)OCc1cccc(Cl)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2866771
LogD (pH = 7.4)
3.2866771
Log P
3.2866771
Molar Refractivity
82.503
Polarizability
31.59992
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.05
LOG S
-4.96
Solubility (Water)
3.46e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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