Molecule

ID:47436

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrClNO₄
Molecular Mass
366.63538
Exact Mass
365.00294771
Charge
0
InChI
InChI=1S/C13H16BrNO4.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
CEQBDYAXJDVEQI-ROLPUNSJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)OC.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7908905
LogD (pH = 7.4)
1.7927486
Log P
1.846288
Molar Refractivity
72.4972
Polarizability
29.03851
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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