Structure Database (LMSD)
Common Name
(E)-3-chloroacrylic acid
Systematic Name
3-chloro-2E-propenoic acid
Synonyms
LM ID
LMFA01090071
Formula
C3H3ClO2
Exact Mass
Calculate m/z
105.982158
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of (E)-3-chloroacrylic 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
String Representations
InChiKey (Click to copy)
MHMUCYJKZUZMNJ-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1+
SMILES (Click to copy)
C(/C=C/Cl)(=O)O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
6
Rings
0
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
87.97
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
0.82
Molar Refractivity
22.63
Admin
Created at
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Updated at
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