Molecule

ID:4926

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₄S
Molecular Mass
411.47414
Exact Mass
411.12527717
Charge
0
InChI
InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChIKey
MQFPIRFODWNQIO-UHFFFAOYSA-N
Canonic Smiles
CC(CCn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C
Isomeric Smiles
c12ccccc1S(=O)(=O)N=C(N2)c1c(c2c(n(c1=O)CCC(C)C)cccc2)O
Calculated Properties
JChem
Acid pKa
6.4647045
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.4803805
LogD (pH = 7.4)
1.542717
Log P
2.5256102
Molar Refractivity
112.1762
Polarizability
42.690166
Polar Surface Area
99.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.64
LOG S
-4.02
Solubility (Water)
3.92e-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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