Molecule

ID:133252

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁N₃O₄S
Molecular Mass
421.55354
Exact Mass
421.20352749
Charge
0
InChI
InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1
InChIKey
CZUBQNQWSOLSJH-PPHPATTJSA-N
Canonic Smiles
OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C.NC1CCCCC1
Isomeric Smiles
C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
3.273566
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.25290018
LogD (pH = 7.4)
-1.472213
Log P
0.4901095
Molar Refractivity
84.5699
Polarizability
33.97037
Polar Surface Area
86.71
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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