Molecule

ID:55059

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₆S
Molecular Mass
305.3076
Exact Mass
305.06815622
Charge
0
InChI
InChI=1S/C8H13N3O2S.C2H2O4/c9-14(12,13)6-5-10-7-8-3-1-2-4-11-8;3-1(4)2(5)6/h1-4,10H,5-7H2,(H2,9,12,13);(H,3,4)(H,5,6)
InChIKey
YSISDLNHTZFECH-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)CCNCc1ccccn1.OC(=O)C(=O)O
Isomeric Smiles
n1c(CNCCS(=O)(=O)N)cccc1.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
11.500774
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7905931
LogD (pH = 7.4)
-1.3466117
Log P
-1.1591911
Molar Refractivity
52.8486
Polarizability
21.817892
Polar Surface Area
85.08
Rotatable Bonds
6
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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