Molecule

ID:64797

General Information
Structure
Molecular Formula
C₄H₅BrO₃
Molecular Mass
180.9847
Exact Mass
179.94220602
Charge
0
InChI
InChI=1S/C4H5BrO3/c5-3-2(6)1-8-4(3)7/h2-3,6H,1H2/t2-,3-/m0/s1
InChIKey
STBJYHHQISGKMF-HRFVKAFMSA-N
Canonic Smiles
O[C@H]1COC(=O)[C@H]1Br
Isomeric Smiles
C1[C@@H]([C@@H](C(=O)O1)Br)O
Calculated Properties
JChem
Acid pKa
13.096859
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.055483807
LogD (pH = 7.4)
0.055482946
Log P
0.055483818
Molar Refractivity
28.8883
Polarizability
11.957125
Polar Surface Area
46.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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