Molecule

ID:89018

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₅BrN₂O₃S
Molecular Mass
453.3931
Exact Mass
452.07692567
Charge
0
InChI
InChI=1S/C20H25BrN2O3S/c1-20(2,3)26-19(25)23-12-10-22(11-13-23)18(16-8-9-17(21)27-16)14-6-4-5-7-15(14)24/h4-9,18,24H,10-13H2,1-3H3
InChIKey
BEACPFZMAYGLRW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)C(c1ccccc1O)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
s1c(ccc1C(N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1O)Br
Calculated Properties
JChem
Acid pKa
8.652541
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.318363
LogD (pH = 7.4)
4.945372
Log P
4.990212
Molar Refractivity
110.2875
Polarizability
43.12099
Polar Surface Area
53.01
Rotatable Bonds
5
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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