Molecule

ID:4249

General Information
Structure
MolImage
Molecular Formula
C₂₄H₁₃Br₂ClO₄
Molecular Mass
560.61862
Exact Mass
557.88691058
Charge
0
InChI
InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H
InChIKey
GFGZCXHXQCQRFP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1O)C1(OC(=O)c2c3c1cccc3c(cc2)Cl)c1ccc(c(c1)Br)O
Isomeric Smiles
Oc1c(Br)cc(cc1)C1(OC(=O)c2c3c(cccc13)c(Cl)cc2)c1cc(Br)c(O)cc1
Calculated Properties
JChem
Acid pKa
7.7752657
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
7.4820423
LogD (pH = 7.4)
7.3194723
Log P
7.4843283
Molar Refractivity
127.5379
Polarizability
49.361652
Polar Surface Area
66.76
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.9
LOG S
-6.24
Solubility (Water)
3.23e-04 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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