Molecule

ID:85162

General Information
Structure
Molecular Formula
C₁₃H₁₀Cl₄O₅
Molecular Mass
388.0275
Exact Mass
385.92823414
Charge
0
InChI
InChI=1S/C13H10Cl4O5/c1-20-13(21-2)11(16)3-4(12(13,17)10(15)9(11)14)6(19)8-7(22-8)5(3)18/h3-4,7-8H,1-2H3/t3-,4+,7-,8-,11-,12+/m1/s1
InChIKey
FTFODMXPWPXCFN-JYWHWDKNSA-N
Canonic Smiles
COC1(OC)[C@]2(Cl)C(=C([C@@]1(Cl)[C@H]1[C@@H]2C(=O)[C@@H]2[C@@H](C1=O)O2)Cl)Cl
Isomeric Smiles
O1[C@H]2[C@H]1C(=O)[C@H]1[C@H]([C@]3(C([C@]1(Cl)C(=C3Cl)Cl)(OC)OC)Cl)C2=O
Calculated Properties
JChem
Acid pKa
7.5362353
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3610294
LogD (pH = 7.4)
2.1292603
Log P
2.3649747
Molar Refractivity
78.7203
Polarizability
31.594837
Polar Surface Area
65.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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