Molecule

ID:32334

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈BrClN₂O₂
Molecular Mass
373.67262
Exact Mass
372.02401751
Charge
0
InChI
InChI=1S/C15H18BrClN2O2/c16-9-14(20)18-11-6-7-13(17)12(8-11)15(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,20)(H,19,21)
InChIKey
PBJRRWYKYUKTKM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(c(c1)C(=O)NC1CCCCC1)Cl
Isomeric Smiles
c1(C(=O)NC2CCCCC2)c(ccc(c1)NC(=O)CBr)Cl
Calculated Properties
JChem
Acid pKa
13.092795
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4114265
LogD (pH = 7.4)
3.411426
Log P
3.4114268
Molar Refractivity
88.4518
Polarizability
33.05387
Polar Surface Area
58.2
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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