Molecule

ID:35719

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrClNO
Molecular Mass
304.6106
Exact Mass
303.00255379
Charge
0
InChI
InChI=1S/C12H15BrClNO/c1-2-11(13)12(16)15-8-7-9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,15,16)
InChIKey
JNMRCPQSIPYFNI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)NCCc1ccc(cc1)Cl)Br
Isomeric Smiles
C(=O)(NCCc1ccc(Cl)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
12.567595
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6246924
LogD (pH = 7.4)
3.6246898
Log P
3.6246924
Molar Refractivity
70.2896
Polarizability
27.178648
Polar Surface Area
29.1
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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