Molecule

ID:1289

General Information
Structure
Molecular Formula
C₇H₁₄Cl₃NO₄
Molecular Mass
282.54936
Exact Mass
280.99884097
Charge
0
InChI
InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
InChIKey
ONAOIDNSINNZOA-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)O.[O-]C(=O)C[N+](C)(C)C
Isomeric Smiles
ClC(Cl)(Cl)C(O)O.[O-]C(=O)C[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
2.2595637
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.7238586
LogD (pH = 7.4)
-3.723654
Log P
-4.494184
Molar Refractivity
52.8234
Polarizability
11.840481
Polar Surface Area
40.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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