Molecule

ID:47490

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₂NO₄
Molecular Mass
322.18438
Exact Mass
321.05346339
Charge
0
InChI
InChI=1S/C13H16ClNO4.ClH/c1-17-8-3-4-12(10(14)5-8)19-9-6-11(15-7-9)13(16)18-2;/h3-5,9,11,15H,6-7H2,1-2H3;1H/t9-,11-;/m0./s1
InChIKey
NYDVFMSXQQAONV-ROLPUNSJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Cl)OC.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Cl)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.63132703
LogD (pH = 7.4)
1.6286952
Log P
1.6815801
Molar Refractivity
69.6792
Polarizability
28.089998
Polar Surface Area
56.79
Rotatable Bonds
5
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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