Molecule

ID:4318

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₈N₆O₄S
Molecular Mass
494.65062
Exact Mass
494.26752473
Charge
0
InChI
InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1
InChIKey
DSVCYWOHJLRGMK-PMACEKPBSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N)NS(=O)(=O)Cc1ccccc1)C
Isomeric Smiles
CC(C)C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
Calculated Properties
JChem
Acid pKa
9.184682
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-1.9913071
LogD (pH = 7.4)
-1.4831414
Log P
0.080096565
Molar Refractivity
131.5391
Polarizability
51.678936
Polar Surface Area
159.98
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-3.7
Solubility (Water)
9.90e-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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