Molecule

ID:59862

General Information
Structure
Molecular Formula
C₁₆H₁₇ClO₅
Molecular Mass
324.75618
Exact Mass
324.07645132
Charge
0
InChI
InChI=1S/C16H17ClO5/c1-3-4-5-10-6-15(18)22-13-8-14(12(17)7-11(10)13)21-9(2)16(19)20/h6-9H,3-5H2,1-2H3,(H,19,20)
InChIKey
IXAQVAQOTRZLND-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)O)C
Isomeric Smiles
c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(C(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
3.0602028
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5021734
LogD (pH = 7.4)
0.442587
Log P
3.9095812
Molar Refractivity
81.4801
Polarizability
31.73873
Polar Surface Area
72.83
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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