Molecule

ID:128989

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄BrN₃O₃
Molecular Mass
480.43836
Exact Mass
479.17835396
Charge
0
InChI
InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)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
XSAGAZCYTLNCEN-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)NC1(C)CCC(CC1)C(NCC(COc1cccc2c1cc[nH]2)O)(C)C
Isomeric Smiles
BrCC(=O)NC1(C)CCC(CC1)C(NCC(O)COc1cccc2c1cc[nH]2)(C)C
Calculated Properties
JChem
Acid pKa
13.318134
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.16468911
LogD (pH = 7.4)
0.44973788
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
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation