Molecule

ID:35731

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrClNO₃
Molecular Mass
322.58282
Exact Mass
320.97673296
Charge
0
InChI
InChI=1S/C11H13BrClNO3/c1-6(12)11(15)14-8-4-7(13)9(16-2)5-10(8)17-3/h4-6H,1-3H3,(H,14,15)
InChIKey
JWCTYFYKSHTYGX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)c(cc1NC(=O)C(Br)C)Cl
Isomeric Smiles
c1(NC(=O)C(Br)C)cc(c(cc1OC)OC)Cl
Calculated Properties
JChem
Acid pKa
12.133713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7912614
LogD (pH = 7.4)
2.791254
Log P
2.7912617
Molar Refractivity
70.8828
Polarizability
26.877012
Polar Surface Area
47.56
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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