Molecule

ID:4157

General Information
Structure
MolImage
Molecular Formula
C₄H₇BrO
Molecular Mass
151.00178
Exact Mass
149.96802684
Charge
0
InChI
InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
InChIKey
RTKMFQOHBDVEBC-UHFFFAOYSA-N
Canonic Smiles
OCCC(=C)Br
Isomeric Smiles
OCCC(=C)Br
Calculated Properties
JChem
Acid pKa
15.902287
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.67410356
LogD (pH = 7.4)
0.67410356
Log P
0.67410356
Molar Refractivity
29.8236
Polarizability
11.333895
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.05
LOG S
-0.71
Solubility (Water)
2.94e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation