Molecule

ID:10820

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄S₂
Molecular Mass
313.35274
Exact Mass
313.01909785
Charge
0
InChI
InChI=1S/C11H11N3O4S2/c15-11(16)8-4-2-6-14(8)20(17,18)9-5-1-3-7-10(9)13-19-12-7/h1,3,5,8H,2,4,6H2,(H,15,16)
InChIKey
ZCYFHIOHNFQBFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1S(=O)(=O)c1cccc2c1nsn2
Isomeric Smiles
S(=O)(=O)(c1c2nsnc2ccc1)N1C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.0588114
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.1427016
LogD (pH = 7.4)
-2.2011867
Log P
1.2659948
Molar Refractivity
71.8626
Polarizability
29.214514
Polar Surface Area
100.46
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
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Molecule Details
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References
Bioactivity
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