Molecule

ID:47462

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BrClNO₃
Molecular Mass
392.71572
Exact Mass
391.05498328
Charge
0
InChI
InChI=1S/C16H22BrNO3.ClH/c1-16(2,3)10-5-6-14(12(17)7-10)21-11-8-13(18-9-11)15(19)20-4;/h5-7,11,13,18H,8-9H2,1-4H3;1H/t11-,13-;/m0./s1
InChIKey
UEQANSWQTOAGNQ-JZKFLRDJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(C)(C)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.499793
LogD (pH = 7.4)
3.4962611
Log P
3.5490155
Molar Refractivity
84.6999
Polarizability
33.68598
Polar Surface Area
47.56
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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