Molecule

ID:82141

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₄O₅
Molecular Mass
402.05408
Exact Mass
399.9438842
Charge
0
InChI
InChI=1S/C14H12Cl4O5/c1-11-9(20)5-4(6(19)10(11)23-11)12(17)7(15)8(16)13(5,18)14(12,21-2)22-3/h4-5,10H,1-3H3/t4?,5?,10-,11+,12?,13?/m1/s1
InChIKey
TZDGPAORZKZPBB-JWSVMWLNSA-N
Canonic Smiles
COC1(OC)C2(Cl)C3C(C1(Cl)C(=C2Cl)Cl)C(=O)[C@@H]1[C@@](C3=O)(C)O1
Isomeric Smiles
O1[C@H]2[C@]1(C)C(=O)C1C(C3(C(C1(Cl)C(=C3Cl)Cl)(OC)OC)Cl)C2=O
Calculated Properties
JChem
Acid pKa
7.4431195
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7928574
LogD (pH = 7.4)
2.5208538
Log P
2.7977407
Molar Refractivity
83.4336
Polarizability
33.3939
Polar Surface Area
65.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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