Molecule

ID:30488

General Information
Structure
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16ClNO.BrH/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11;/h1-2,4,6,11,14H,3,5,7-9H2;1H
InChIKey
SQJGYNBFUUELJJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNCC1CCCO1.Br
Isomeric Smiles
c1(c(Cl)cccc1)CNCC1OCCC1.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29776394
LogD (pH = 7.4)
1.3515067
Log P
2.5542283
Molar Refractivity
62.3655
Polarizability
24.727325
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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