Molecule

ID:54421

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀BrN₃O₅
Molecular Mass
484.384
Exact Mass
483.13688308
Charge
0
InChI
InChI=1S/C21H30BrN3O5/c1-20(2,3)18(27)24-15-8-12(9-23-16(15)22)13-10-25(11-14(13)17(26)29-7)19(28)30-21(4,5)6/h8-9,13-14H,10-11H2,1-7H3,(H,24,27)/t13-,14+/m0/s1
InChIKey
URSKKZITIWWZMK-UONOGXRCSA-N
Canonic Smiles
COC(=O)[C@@H]1CN(C[C@H]1c1cnc(c(c1)NC(=O)C(C)(C)C)Br)C(=O)OC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)NC(=O)C(C)(C)C)Br)[C@H]1[C@@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.694662
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3132787
LogD (pH = 7.4)
3.313263
Log P
3.313284
Molar Refractivity
117.5246
Polarizability
44.993507
Polar Surface Area
97.83
Rotatable Bonds
7
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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