Molecule

ID:47458

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁BrClNO₃
Molecular Mass
378.68914
Exact Mass
377.03933322
Charge
0
InChI
InChI=1S/C15H20BrNO3.ClH/c1-9(2)10-4-5-14(12(16)6-10)20-11-7-13(17-8-11)15(18)19-3;/h4-6,9,11,13,17H,7-8H2,1-3H3;1H/t11-,13-;/m0./s1
InChIKey
KWBBYCAMIKYKQD-JZKFLRDJSA-N
Canonic Smiles
COC(=O)[C@H]1NC[C@H](C1)Oc1ccc(cc1Br)C(C)C.Cl
Isomeric Smiles
Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1Br)C(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1987123
LogD (pH = 7.4)
3.1960833
Log P
3.2489684
Molar Refractivity
80.2248
Polarizability
31.862867
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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