Molecule

ID:3923

General Information
Structure
MolImage
Molecular Formula
C₃H₅BrO
Molecular Mass
136.9752
Exact Mass
135.95237678
Charge
0
InChI
InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
InChIKey
MDFFZNIQPLKQSG-UHFFFAOYSA-N
Canonic Smiles
OCC(=C)Br
Isomeric Smiles
OCC(=C)Br
Calculated Properties
JChem
Acid pKa
14.085933
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.6141438
LogD (pH = 7.4)
0.6141437
Log P
0.6141438
Molar Refractivity
24.9582
Polarizability
9.559159
Polar Surface Area
20.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.78
LOG S
-0.31
Solubility (Water)
6.68e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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