Molecule

ID:20609

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrClN₂O₂
Molecular Mass
357.63016
Exact Mass
355.99271738
Charge
0
InChI
InChI=1S/C14H13BrN2O2.ClH/c1-9(18)17-11-3-2-4-12(8-11)19-14-6-5-10(15)7-13(14)16;/h2-8H,16H2,1H3,(H,17,18);1H
InChIKey
ZSWHDOWTXUXCFF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)Oc1ccc(cc1N)Br.Cl
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(NC(=O)C)ccc1.Cl
Calculated Properties
JChem
Acid pKa
13.9144945
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6507618
LogD (pH = 7.4)
2.651066
Log P
2.65107
Molar Refractivity
79.485
Polarizability
29.44859
Polar Surface Area
64.35
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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