Molecule

ID:30489

General Information
Structure
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16ClNO.BrH/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12;/h3-6,12,14H,1-2,7-9H2;1H
InChIKey
UNUCQQOARVDMBZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CNCC1CCCO1.Br
Isomeric Smiles
O1C(CNCc2ccc(Cl)cc2)CCC1.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.54550874
LogD (pH = 7.4)
0.80727756
Log P
2.5542283
Molar Refractivity
62.3655
Polarizability
24.722755
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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