Molecule

ID:45690

General Information
Structure
Molecular Formula
C₈H₁₀Cl₃NO₃
Molecular Mass
274.5289
Exact Mass
272.97262623
Charge
0
InChI
InChI=1S/C8H10Cl3NO3/c9-8(10,11)7(15)12-3-1-5(2-4-12)6(13)14/h5H,1-4H2,(H,13,14)
InChIKey
HUIMRJQQHQRZEN-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)N1CCC(CC1)C(=O)O
Isomeric Smiles
C(=O)(C(Cl)(Cl)Cl)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.725674
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5314389
LogD (pH = 7.4)
-2.052384
Log P
1.2425629
Molar Refractivity
58.1558
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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