Molecule

ID:47464

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrClNO₃
Molecular Mass
364.66256
Exact Mass
363.02368315
Charge
0
InChI
InChI=1S/C14H18BrNO3.ClH/c1-3-9-4-5-13(11(15)6-9)19-10-7-12(16-8-10)14(17)18-2;/h4-6,10,12,16H,3,7-8H2,1-2H3;1H/t10-,12-;/m0./s1
InChIKey
VQTVTLBVVNOKKL-JGAZGGJJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)CC.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9106462
LogD (pH = 7.4)
2.9089315
Log P
2.9619493
Molar Refractivity
75.6762
Polarizability
30.041954
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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