Molecule

ID:126250

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₇BrN₂O₃
Molecular Mass
481.46618
Exact Mass
480.19875505
Charge
0
InChI
InChI=1S/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-24(4)13-11-19(12-14-24)23(2,3)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)
InChIKey
UAXZWLFRPNDCMX-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccccc1OCC(CNC1(C)CCC(CC1)C(NC(=O)CBr)(C)C)O
Isomeric Smiles
CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1ccccc1CC=C
Calculated Properties
JChem
Acid pKa
13.318301
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8389214
LogD (pH = 7.4)
1.5173604
Log P
4.059504
Molar Refractivity
125.4431
Polarizability
49.140152
Polar Surface Area
70.59
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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