Molecule

ID:4675

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₅S
Molecular Mass
427.47354
Exact Mass
427.12019179
Charge
0
InChI
InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
InChIKey
PXERBGNIBOFZOW-UHFFFAOYSA-N
Canonic Smiles
OCCCOS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc2c1cc(cc2)C(=N)N
Isomeric Smiles
c12c(cccc1ccc(c2)C(=N)N)NC(=O)c1cccc(c1)S(=O)(=O)OCCCO
Calculated Properties
JChem
Acid pKa
10.8627405
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.5113857
LogD (pH = 7.4)
-0.49056435
Log P
1.354152
Molar Refractivity
125.9767
Polarizability
45.10104
Polar Surface Area
142.57
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.71
LOG S
-4.33
Solubility (Water)
1.98e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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