Molecule

ID:59635

General Information
Structure
Molecular Formula
C₁₆H₁₉ClO₃
Molecular Mass
294.77326
Exact Mass
294.10227215
Charge
0
InChI
InChI=1S/C16H19ClO3/c1-3-4-5-6-7-11-10(2)12-8-13(17)14(18)9-15(12)20-16(11)19/h8-9,18H,3-7H2,1-2H3
InChIKey
QSYDWVWKCPCPIS-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CCCCCC)c(=O)oc2c1cc(Cl)c(c2)O
Isomeric Smiles
c1(c2c(oc(=O)c1CCCCCC)cc(c(c2)Cl)O)C
Calculated Properties
JChem
Acid pKa
6.2225723
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9269066
LogD (pH = 7.4)
3.8425715
Log P
5.0016274
Molar Refractivity
79.9784
Polarizability
31.079979
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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