Molecule

ID:87697

General Information
Structure
Molecular Formula
C₅H₉BrO₃
Molecular Mass
197.02716
Exact Mass
195.97350615
Charge
0
InChI
InChI=1S/C5H9BrO3/c1-8-3-4(6)5(7)9-2/h4H,3H2,1-2H3
InChIKey
NVBLRKGCQVZDMQ-UHFFFAOYSA-N
Canonic Smiles
COCC(C(=O)OC)Br
Isomeric Smiles
O=C(OC)C(COC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8103682
LogD (pH = 7.4)
0.8103682
Log P
0.8103682
Molar Refractivity
35.9383
Polarizability
14.439799
Polar Surface Area
35.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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