Molecule

ID:28619

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₆S
Molecular Mass
317.3183
Exact Mass
317.06815622
Charge
0
InChI
InChI=1S/C11H15N3O6S/c1-6-8(9(15)13-11(18)12-6)21(19,20)14-4-2-7(3-5-14)10(16)17/h7H,2-5H2,1H3,(H,16,17)(H2,12,13,15,18)
InChIKey
BMXZSVPOMAQWKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1C)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.8105245
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.1620543
LogD (pH = 7.4)
-4.7306914
Log P
-1.4699838
Molar Refractivity
72.1081
Polarizability
27.861977
Polar Surface Area
132.88
Rotatable Bonds
2
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
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References
Bioactivity
Navigation
1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidine-4-carboxylic acid|1-[(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin -5-yl)sulfonyl]piperidine-4-carboxylic acid|1-(4-meth... | Molfinder