Molecule

ID:102080

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₇N₃O₄S
Molecular Mass
463.63328
Exact Mass
463.25047768
Charge
0
InChI
InChI=1S/C18H24N2O4S.C6H13N/c1-5-12(2)17(18(21)22)19-25(23,24)16-11-7-8-13-14(16)9-6-10-15(13)20(3)4;7-6-4-2-1-3-5-6/h6-12,17,19H,5H2,1-4H3,(H,21,22);6H,1-5,7H2/t12?,17-;/m0./s1
InChIKey
YSWPFEXUKBSNGY-YYEGJJRBSA-N
Canonic Smiles
NC1CCCCC1.CCC([C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C
Isomeric Smiles
CCC(C)[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)O.C1(CCCCC1)N
Calculated Properties
JChem
Acid pKa
3.4650817
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.2579024
LogD (pH = 7.4)
-0.090179086
Log P
1.9681467
Molar Refractivity
98.1665
Polarizability
39.48792
Polar Surface Area
86.71
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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