Molecule

ID:4628

General Information
Structure
Molecular Formula
C₂₃H₂₄N₄O₅S
Molecular Mass
468.52546
Exact Mass
468.14674089
Charge
0
InChI
InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChIKey
HTTWNUWLEOXVKB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)S(=O)(=O)NC(=N2)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
Isomeric Smiles
O=S1(=O)c2cc(OC)ccc2N=C(N1)c1c(O)c(nn(c1=O)CCC(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.921493
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
2.9884076
LogD (pH = 7.4)
1.2853793
Log P
3.129401
Molar Refractivity
126.3529
Polarizability
47.723194
Polar Surface Area
120.66
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.3
Solubility (Water)
2.37e-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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