Molecule

ID:6260

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₈N₆O₄S₂
Molecular Mass
482.53542
Exact Mass
482.08309509
Charge
0
InChI
InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
InChIKey
SSXCWVOQWRUMGN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc(n1)c1ccc(cc1)OCC(=O)O
Isomeric Smiles
O=C(Nc1sc(Sc2ncccc2)cn1)NCc1nc(c[nH]1)c1ccc(cc1)OCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5785778
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.3346633
LogD (pH = 7.4)
-0.060645264
Log P
1.7451763
Molar Refractivity
123.3831
Polarizability
48.17605
Polar Surface Area
142.12
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-5.29
Solubility (Water)
2.47e-03 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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