Molecule

ID:5729

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Br₂O
Molecular Mass
354.0366
Exact Mass
351.90983894
Charge
0
InChI
InChI=1S/C14H10Br2O/c15-12-8-11(9-13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,17H/b7-6+
InChIKey
WMVYUPRIADVLTH-VOTSOKGWSA-N
Canonic Smiles
Brc1cc(/C=C/c2ccccc2)cc(c1O)Br
Isomeric Smiles
c1c(Br)c(O)c(Br)cc1/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
6.783823
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.525175
LogD (pH = 7.4)
4.850241
Log P
5.5470266
Molar Refractivity
78.7393
Polarizability
29.680984
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.57
LOG S
-5.78
Solubility (Water)
5.90e-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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