Molecule

ID:4423

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₆N₆O₄S
Molecular Mass
516.65614
Exact Mass
516.25187466
Charge
0
InChI
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)
InChIKey
IYFNEFQTYQPVOC-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1c1nc(=O)c2c([nH]1)c(CCC)nn2C)S(=O)(=O)NCCC1CCCN1C
Isomeric Smiles
S(=O)(=O)(NCCC1N(CCC1)C)c1cc(c2[nH]c3c(nn(c3c(=O)n2)C)CCC)c(OCCC)cc1
Calculated Properties
JChem
Acid pKa
7.2116613
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
0.11699866
LogD (pH = 7.4)
1.5393687
Log P
1.6629407
Molar Refractivity
153.1134
Polarizability
53.998516
Polar Surface Area
117.92
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.2
LOG S
-3.81
Solubility (Water)
7.98e-02 g/l
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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