Molecule

ID:32294

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₁BrN₂O₄
Molecular Mass
419.35374
Exact Mass
418.14671948
Charge
0
InChI
InChI=1S/C18H31BrN2O4/c1-2-3-4-5-6-7-8-9-12-25-17(23)13-15-18(24)20-10-11-21(15)16(22)14-19/h15H,2-14H2,1H3,(H,20,24)
InChIKey
CGWIMINMWGKQQT-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCCCCCCCCC)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.273572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.927252
LogD (pH = 7.4)
2.9272516
Log P
2.927252
Molar Refractivity
99.6085
Polarizability
39.122475
Polar Surface Area
75.71
Rotatable Bonds
13
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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