Molecule

ID:45688

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₃NO₃
Molecular Mass
274.5289
Exact Mass
272.97262623
Charge
0
InChI
InChI=1S/C8H10Cl3NO3/c9-8(10,11)7(15)12-4-2-1-3-5(12)6(13)14/h5H,1-4H2,(H,13,14)
InChIKey
RZPUEXMRFGBXAY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)C(Cl)(Cl)Cl
Isomeric Smiles
N1(C(=O)C(Cl)(Cl)Cl)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
3.2972765
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.47568128
LogD (pH = 7.4)
-1.7169182
Log P
1.7097579
Molar Refractivity
57.7458
Polarizability
22.365667
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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