Structure Database (LMSD)
Common Name
3S-bromobutanoic acid
Systematic Name
3S-bromobutanoic acid
Synonyms
- Butanoic acid, 3-bromo-, (S)-
- (S)-(+)-3-Bromobutanoic acid
- (S)-(+)-3-Bromobutyric acid
LM ID
LMFA01090028
Formula
C4H7O2Br
Exact Mass
Calculate m/z
165.962941
Status
Active
3D model of 3S-bromobutanoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Imported from LIPIDAT database. Likely synthetic
String Representations
InChiKey (Click to copy)
HAIUIAZIUDPZIE-VKHMYHEASA-N
InChi (Click to copy)
InChI=1S/C4H7BrO2/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m0/s1
SMILES (Click to copy)
C(C[C@@H](Br)C)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
7
Rings
0
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
111.98
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.53
Molar Refractivity
31.15
Admin
Created at
-
Updated at
14th Dec 2023