Molecule

ID:131295

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄BrN₃O₃
Molecular Mass
480.43836
Exact Mass
479.17835396
Charge
0
InChI
InChI=1S/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
InChIKey
KNGWXFIRAISQAP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NC(C1CCC(CC1)(C)NCC(COc1cccc2c1cc[nH]2)O)(C)C
Isomeric Smiles
CC1(CCC(CC1)C(C)(C)NC(=O)CBr)NCC(COc1cccc2c1cc[nH]2)O
Calculated Properties
JChem
Acid pKa
13.318093
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.1608873
LogD (pH = 7.4)
0.51755184
Log P
3.0596952
Molar Refractivity
122.2423
Polarizability
49.052
Polar Surface Area
86.38
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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