Molecule

ID:2874

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆Cl₂O₄
Molecular Mass
355.21254
Exact Mass
354.04256435
Charge
0
InChI
InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
InChIKey
OZYQIQVPUZANTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)c(c(c1)Cl)Oc1ccc(c(c1)C(C)C)O
Isomeric Smiles
OC(=O)Cc1cc(c(Oc2ccc(O)c(c2)C(C)C)c(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.269508
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0490532
LogD (pH = 7.4)
1.827679
Log P
5.2608147
Molar Refractivity
89.3877
Polarizability
34.74214
Polar Surface Area
66.76
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.88
LOG S
-5.05
Solubility (Water)
3.19e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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