Molecule

ID:4206

General Information
Structure
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Molecular Formula
C₁₀H₁₀Br₂O₂
Molecular Mass
321.9932
Exact Mass
319.90475356
Charge
0
InChI
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
InChIKey
GHHZELQYJPWSMG-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=C(Br)C(=O)C(=C1Br)C(C)C)C
Isomeric Smiles
CC(C)C1=C(C(=O)C(=C(C1=O)Br)C)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.654123
LogD (pH = 7.4)
3.654123
Log P
3.654123
Molar Refractivity
64.1112
Polarizability
23.849527
Polar Surface Area
34.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-3.39
Solubility (Water)
1.32e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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