Molecule

ID:45669

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H12ClNO3/c9-5-7(11)10-3-1-6(2-4-10)8(12)13/h6H,1-5H2,(H,12,13)
InChIKey
PEQVHRULPWCLOJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCC(CC1)C(=O)O
Isomeric Smiles
N1(C(=O)CCl)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.1838818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3064334
LogD (pH = 7.4)
-3.0168405
Log P
0.027518257
Molar Refractivity
47.3944
Polarizability
18.454739
Polar Surface Area
57.61
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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