Molecule

ID:47472

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉BrClNO₃
Molecular Mass
412.70536
Exact Mass
411.02368315
Charge
0
InChI
InChI=1S/C18H18BrNO3.ClH/c1-22-18(21)16-10-14(11-20-16)23-17-8-7-13(19)9-15(17)12-5-3-2-4-6-12;/h2-9,14,16,20H,10-11H2,1H3;1H/t14-,16-;/m0./s1
InChIKey
QVXRPOKKUQZDMW-DMLYUBSXSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1c1ccccc1)Br.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5941846
LogD (pH = 7.4)
3.5974398
Log P
3.6511846
Molar Refractivity
91.1702
Polarizability
37.244007
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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