Molecule

ID:21311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₃NO₃
Molecular Mass
326.60346
Exact Mass
325.00392635
Charge
0
InChI
InChI=1S/C12H13Cl2NO3.ClH/c1-17-12(16)11-5-8(6-15-11)18-7-2-3-9(13)10(14)4-7;/h2-4,8,11,15H,5-6H2,1H3;1H/t8-,11-;/m0./s1
InChIKey
DCRNJLKNLCRJBJ-RWHJDYSMSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(c(c1)Cl)Cl.Cl
Isomeric Smiles
N1[C@H](C(=O)OC)C[C@H](Oc2cc(c(cc2)Cl)Cl)C1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3864433
LogD (pH = 7.4)
2.38957
Log P
2.443296
Molar Refractivity
68.0208
Polarizability
27.47594
Polar Surface Area
47.56
Rotatable Bonds
4
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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