Molecule

ID:47444

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrClNO₃
Molecular Mass
378.68914
Exact Mass
377.03933322
Charge
0
InChI
InChI=1S/C15H20BrNO3.ClH/c1-3-4-10-7-11(16)5-6-14(10)20-12-8-13(17-9-12)15(18)19-2;/h5-7,12-13,17H,3-4,8-9H2,1-2H3;1H/t12-,13-;/m0./s1
InChIKey
UMTSYWAAKFHGNE-QNTKWALQSA-N
Canonic Smiles
CCCc1cc(Br)ccc1O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1CCC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3306613
LogD (pH = 7.4)
3.350306
Log P
3.406518
Molar Refractivity
80.2772
Polarizability
31.85755
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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