Molecule

ID:60098

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₃O₅S
Molecular Mass
431.5053
Exact Mass
431.15149192
Charge
0
InChI
InChI=1S/C21H25N3O5S/c25-20(18-9-2-3-10-19(18)21(26)27)23(16-17-8-4-5-11-22-17)14-15-30(28,29)24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-16H2,(H,26,27)
InChIKey
VOWCPRDWGWXXLJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)N(Cc1ccccn1)CCS(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)CCN(C(=O)c1c(C(=O)O)cccc1)Cc1ncccc1
Calculated Properties
JChem
Acid pKa
3.5306933
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.57379496
LogD (pH = 7.4)
-2.0528347
Log P
0.42575467
Molar Refractivity
112.2766
Polarizability
43.55983
Polar Surface Area
107.88
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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