Molecule

ID:21290

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂NO₃
Molecular Mass
290.14252
Exact Mass
289.02724864
Charge
0
InChI
InChI=1S/C12H13Cl2NO3/c1-17-12(16)10-5-8(6-15-10)18-11-4-7(13)2-3-9(11)14/h2-4,8,10,15H,5-6H2,1H3/t8?,10-/m0/s1
InChIKey
UQVUZQDLRPNENB-HTLJXXAVSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1cc(Cl)ccc1Cl
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2cc(ccc2Cl)Cl)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4195852
LogD (pH = 7.4)
2.3936818
Log P
2.443296
Molar Refractivity
68.0208
Polarizability
27.468441
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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