Molecule

ID:4666

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₃O₆S
Molecular Mass
465.56304
Exact Mass
465.19335673
Charge
0
InChI
InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
InChIKey
RXFCFGLSOUOCEA-UHFFFAOYSA-N
Canonic Smiles
CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Isomeric Smiles
CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO
Calculated Properties
JChem
Acid pKa
8.825098
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.6499405
LogD (pH = 7.4)
1.634213
Log P
1.6501559
Molar Refractivity
122.925
Polarizability
47.059273
Polar Surface Area
125.04
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-4.55
Solubility (Water)
1.32e-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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