Molecule

ID:76832

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅O₅S
Molecular Mass
325.30054
Exact Mass
325.04808948
Charge
0
InChI
InChI=1S/C11H11N5O5S/c1-6-8(10(18)14-11(19)13-6)22(20,21)16-15-9(17)7-2-4-12-5-3-7/h2-5,16H,1H3,(H,15,17)(H2,13,14,18,19)
InChIKey
WMPAXWJRRGZHCP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)NNS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O
Isomeric Smiles
S(=O)(=O)(c1c([nH]c(=O)[nH]c1=O)C)NNC(=O)c1ccncc1
Calculated Properties
JChem
Acid pKa
9.41075
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.9451232
LogD (pH = 7.4)
-1.939896
Log P
-1.943394
Molar Refractivity
75.3123
Polarizability
28.528015
Polar Surface Area
146.36
Rotatable Bonds
3
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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