Molecule

ID:47502

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃Cl₂NO₃
Molecular Mass
348.26472
Exact Mass
347.10549896
Charge
0
InChI
InChI=1S/C16H22ClNO3.ClH/c1-4-10(2)13-7-11(17)5-6-15(13)21-12-8-14(18-9-12)16(19)20-3;/h5-7,10,12,14,18H,4,8-9H2,1-3H3;1H/t10?,12-,14-;/m0./s1
InChIKey
CKNGUUFSACECNZ-GBOHLOSPSA-N
Canonic Smiles
CCC(c1cc(Cl)ccc1O[C@@H]1CN[C@@H](C1)C(=O)OC)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1C(C)CC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4573526
LogD (pH = 7.4)
3.4731987
Log P
3.528829
Molar Refractivity
82.0078
Polarizability
32.77688
Polar Surface Area
47.56
Rotatable Bonds
6
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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