Molecule

ID:37285

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClO₄
Molecular Mass
306.7409
Exact Mass
306.06588664
Charge
0
InChI
InChI=1S/C16H15ClO4/c1-2-20-15-9-12(16(18)19)5-8-14(15)21-10-11-3-6-13(17)7-4-11/h3-9H,2,10H2,1H3,(H,18,19)
InChIKey
BJEHWAGBEXMWEQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(ccc1OCc1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
c1cc(cc(c1OCc1ccc(cc1)Cl)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.13206
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6176295
LogD (pH = 7.4)
0.92229956
Log P
4.000812
Molar Refractivity
80.4066
Polarizability
31.010128
Polar Surface Area
55.76
Rotatable Bonds
6
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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