Molecule

ID:32289

General Information
Structure
Molecular Formula
C₂₀H₃₅BrN₂O₄
Molecular Mass
447.4069
Exact Mass
446.17801961
Charge
0
InChI
InChI=1S/C20H35BrN2O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-19(25)15-17-20(26)22-12-13-23(17)18(24)16-21/h17H,2-16H2,1H3,(H,22,26)
InChIKey
PTXBWGLKLYEBIP-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)OCCCCCCCCCCCC)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.273572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8163893
LogD (pH = 7.4)
3.8163888
Log P
3.8163893
Molar Refractivity
108.8105
Polarizability
42.764984
Polar Surface Area
75.71
Rotatable Bonds
15
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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