Molecule

ID:47522

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrClN₂O₅
Molecular Mass
381.60696
Exact Mass
379.97746124
Charge
0
InChI
InChI=1S/C12H13BrN2O5.ClH/c1-19-12(16)9-5-8(6-14-9)20-11-3-2-7(13)4-10(11)15(17)18;/h2-4,8-9,14H,5-6H2,1H3;1H/t8-,9-;/m0./s1
InChIKey
SZGILLJPMQBHPS-OZZZDHQUSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1[N+](=O)[O-])Br.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.9694383
LogD (pH = 7.4)
1.8999393
Log P
1.9439435
Molar Refractivity
73.3587
Polarizability
28.545946
Polar Surface Area
93.38
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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