Molecule

ID:21364

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Cl₂NO₃
Molecular Mass
318.19568
Exact Mass
317.05854877
Charge
0
InChI
InChI=1S/C14H17Cl2NO3/c1-7-4-11(13(16)8(2)12(7)15)20-9-5-10(17-6-9)14(18)19-3/h4,9-10,17H,5-6H2,1-3H3/t9?,10-/m0/s1
InChIKey
ILLSBEGHCONTKT-AXDSSHIGSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1cc(C)c(c(c1Cl)C)Cl
Isomeric Smiles
c1(c(c(cc(c1Cl)C)OC1C[C@H](NC1)C(=O)OC)Cl)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4342017
LogD (pH = 7.4)
3.41904
Log P
3.4701388
Molar Refractivity
78.1032
Polarizability
30.96837
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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