Molecule

ID:21287

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃BrClNO₃
Molecular Mass
334.59352
Exact Mass
332.97673296
Charge
0
InChI
InChI=1S/C12H13BrClNO3/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/t8?,10-/m0/s1
InChIKey
RMUBSRCHYZYZLE-HTLJXXAVSA-N
Canonic Smiles
COC(=O)[C@H]1NCC(C1)Oc1ccc(cc1Cl)Br
Isomeric Smiles
N1[C@H](C(=O)OC)CC(Oc2c(cc(cc2)Br)Cl)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5752759
LogD (pH = 7.4)
2.5572984
Log P
2.6080039
Molar Refractivity
70.8388
Polarizability
28.456356
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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