Molecule

ID:40012

General Information
Structure
MolImage
Molecular Formula
C₄H₆ClNO₃
Molecular Mass
151.54834
Exact Mass
151.00362074
Charge
0
InChI
InChI=1S/C4H6ClNO3/c1-9-4(8)6-3(7)2-5/h2H2,1H3,(H,6,7,8)
InChIKey
SYWSERLZKPGKDI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NC(=O)OC
Isomeric Smiles
N(C(=O)OC)C(=O)CCl
Calculated Properties
JChem
Acid pKa
7.3303256
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.10865622
LogD (pH = 7.4)
-0.21653208
Log P
0.114954926
Molar Refractivity
30.4086
Polarizability
12.165435
Polar Surface Area
55.4
Rotatable Bonds
2
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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