Molecule

ID:125618

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀N₄O₅S
Molecular Mass
450.5517
Exact Mass
450.19369108
Charge
0
InChI
InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
InChIKey
TWHZNAUBXFZMCA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(O)c(cc1OC)C(=O)Nc1scc(n1)C(=O)NCCN(C(C)C)C(C)C
Isomeric Smiles
O=C(Nc1nc(C(=O)NCCN(C(C)C)C(C)C)cs1)c1cc(OC)c(OC)cc1O
Calculated Properties
JChem
Acid pKa
8.171563
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-0.5044649
LogD (pH = 7.4)
0.8751478
Log P
1.5233068
Molar Refractivity
121.1375
Polarizability
45.55441
Polar Surface Area
113.02
Rotatable Bonds
10
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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