Molecule

ID:126057

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇Cl₂NO₂
Molecular Mass
314.20698
Exact Mass
313.06363415
Charge
0
InChI
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14+
InChIKey
MNJNPLVXBISNSX-WDNDVIMCSA-N
Canonic Smiles
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1cc(Cl)cc(c1)Cl
Isomeric Smiles
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1cc(Cl)cc(Cl)c1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.40197468
LogD (pH = 7.4)
1.8115344
Log P
3.73695
Molar Refractivity
80.0254
Polarizability
31.48485
Polar Surface Area
29.54
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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