Molecule

ID:28306

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₄S
Molecular Mass
315.38854
Exact Mass
315.12527717
Charge
0
InChI
InChI=1S/C13H21N3O4S/c1-4-16-10(3)12(9(2)14-16)21(19,20)15-7-5-11(6-8-15)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)
InChIKey
IQLHRFVHVIEJGI-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C)S(=O)(=O)N1CCC(CC1)C(=O)O)C
Isomeric Smiles
S(=O)(=O)(c1c(nn(c1C)CC)C)N1CCC(C(=O)O)CC1
Calculated Properties
Provided by Enamine
CLogP
0.36
H Donor
1
Polar Surface Area
92.50
Rotatable Bonds
3
JChem
Log P
0.12
LogD (pH = 7.4)
-2.94
LogD (pH = 5.5)
-1.28
Rotatable Bonds
3
H Donor
1
H Acceptors
5
Polar Surface Area
92.50
Molar Refractivity
89
Polarizability
32.56
Acid pKa
4.02
Lipinski's Rule of Five
true
LOG S
-0.69
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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