Molecule

ID:3245

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃N₃O₅S
Molecular Mass
441.50012
Exact Mass
441.13584185
Charge
0
InChI
InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1
InChIKey
AYOAIABDFUJDKQ-SQJPUDIVSA-N
Canonic Smiles
OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)/C(=C\1/Nc3c([C@]1(C)O)cccc3)/C(=O)N2
Isomeric Smiles
c1cccc2c1[C@](C)(O)/C(=C\1/C(=O)Nc3c1cc(cc3)S(=O)(=O)N1CCC(O)CC1)/N2
Calculated Properties
JChem
Acid pKa
10.547082
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.0055801906
LogD (pH = 7.4)
-0.005870492
Log P
-0.00557646
Molar Refractivity
119.8324
Polarizability
44.859882
Polar Surface Area
118.97
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.55
LOG S
-3.4
Solubility (Water)
1.76e-01 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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