Molecule

ID:46158

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-10(2)12-3-4-14(13(15)7-12)17-9-11-5-6-16-8-11;/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3;1H
InChIKey
AWLCQAXBRQSMQJ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CNCC1)C(C)C.Cl
Isomeric Smiles
c1(cc(ccc1OCC1CNCC1)C(C)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.29111022
LogD (pH = 7.4)
0.44972023
Log P
3.5306833
Molar Refractivity
74.6094
Polarizability
29.164942
Polar Surface Area
21.26
Rotatable Bonds
4
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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