Molecule

ID:47440

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁BrClNO₃
Molecular Mass
426.73194
Exact Mass
425.03933322
Charge
0
InChI
InChI=1S/C19H20BrNO3.ClH/c1-23-19(22)17-11-15(12-21-17)24-18-8-7-14(10-16(18)20)9-13-5-3-2-4-6-13;/h2-8,10,15,17,21H,9,11-12H2,1H3;1H/t15-,17-;/m0./s1
InChIKey
PZGYBUHFYIIODJ-NBLXOJGSSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)Cc1ccccc1.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.049354
LogD (pH = 7.4)
4.0433545
Log P
4.095753
Molar Refractivity
95.7712
Polarizability
37.7084
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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