Molecule

ID:47533

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Br₂ClNO₃
Molecular Mass
415.50546
Exact Mass
412.90289499
Charge
0
InChI
InChI=1S/C12H13Br2NO3.ClH/c1-17-12(16)10-5-8(6-15-10)18-11-3-2-7(13)4-9(11)14;/h2-4,8,10,15H,5-6H2,1H3;1H/t8-,10-;/m0./s1
InChIKey
IYVGKMVATRIYDI-GNAZCLTHSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)Br.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7345223
LogD (pH = 7.4)
2.7213356
Log P
2.772712
Molar Refractivity
73.6568
Polarizability
29.503471
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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