Molecule

ID:33008

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀ClN₃O₅
Molecular Mass
439.933
Exact Mass
439.18739876
Charge
0
InChI
InChI=1S/C21H30ClN3O5/c1-20(2,3)18(27)24-15-9-8-14(23-16(15)22)12-10-25(11-13(12)17(26)29-7)19(28)30-21(4,5)6/h8-9,12-13H,10-11H2,1-7H3,(H,24,27)/t12-,13-/m0/s1
InChIKey
FIIAVPQYWZOZSI-STQMWFEESA-N
Canonic Smiles
COC(=O)[C@H]1CN(C[C@@H]1c1ccc(c(n1)Cl)NC(=O)C(C)(C)C)C(=O)OC(C)(C)C
Isomeric Smiles
c1c(nc(c(c1)NC(=O)C(C)(C)C)Cl)[C@@H]1[C@H](CN(C1)C(=O)OC(C)(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.627341
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.3710666
LogD (pH = 7.4)
3.3710434
Log P
3.371068
Molar Refractivity
114.4508
Polarizability
44.067036
Polar Surface Area
97.83
Rotatable Bonds
7
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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