Molecule

ID:129229

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClO₆
Molecular Mass
364.77698
Exact Mass
364.07136594
Charge
0
InChI
InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChIKey
WYZWZEOGROVVHK-GTMNPGAYSA-N
Canonic Smiles
C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(C(=O)O1)c(O)cc(c2Cl)O
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)Cc2c(c(cc(c2Cl)O)O)C(=O)O1
Calculated Properties
JChem
Acid pKa
7.022605
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.6637928
LogD (pH = 7.4)
3.1545846
Log P
3.6765287
Molar Refractivity
93.5609
Polarizability
35.18881
Polar Surface Area
96.36
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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