Molecule

ID:47553

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrCl₂NO₃
Molecular Mass
371.05446
Exact Mass
368.95341067
Charge
0
InChI
InChI=1S/C12H13BrClNO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(14)4-9(11)13;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
InChIKey
ZKWUMYXMFNOHAE-GNAZCLTHSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)Cl.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5718468
LogD (pH = 7.4)
2.556878
Log P
2.6080039
Molar Refractivity
70.8388
Polarizability
28.438955
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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