Molecule

ID:47494

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅BrClNO₃
Molecular Mass
406.7423
Exact Mass
405.07063335
Charge
0
InChI
InChI=1S/C17H24BrNO3.ClH/c1-5-17(2,3)11-6-7-15(13(18)8-11)22-12-9-14(19-10-12)16(20)21-4;/h6-8,12,14,19H,5,9-10H2,1-4H3;1H/t12-,14-;/m0./s1
InChIKey
BPONSEMWHBWNQV-KYSPHBLOSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(CC)(C)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(CC)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9446857
LogD (pH = 7.4)
3.9408708
Log P
3.9935842
Molar Refractivity
89.3009
Polarizability
35.511635
Polar Surface Area
47.56
Rotatable Bonds
6
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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