Molecule

ID:46860

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16BrNO.ClH/c1-2-9-7-10(13)3-4-12(9)15-11-5-6-14-8-11;/h3-4,7,11,14H,2,5-6,8H2,1H3;1H
InChIKey
MJTWFDBIKJGRHQ-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(Br)ccc1OC1CNCC1.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)CC)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.10450512
LogD (pH = 7.4)
0.3768944
Log P
3.1261158
Molar Refractivity
65.0772
Polarizability
25.502106
Polar Surface Area
21.26
Rotatable Bonds
3
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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