Molecule

ID:46130

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-2-3-12-8-13(15)4-5-14(12)17-10-11-6-7-16-9-11;/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3;1H
InChIKey
GFFUDWLYDLKETR-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(Br)ccc1OCC1CNCC1.Cl
Isomeric Smiles
c1(c(OCC2CNCC2)ccc(c1)Br)CCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4486598
LogD (pH = 7.4)
0.6072697
Log P
3.688233
Molar Refractivity
74.6618
Polarizability
29.159502
Polar Surface Area
21.26
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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