Molecule

ID:118434

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O₅S
Molecular Mass
245.21258
Exact Mass
245.01064134
Charge
0
InChI
InChI=1S/C7H7N3O5S/c1-2-15-6(12)5(11)9-7-8-3-4(16-7)10(13)14/h3H,2H2,1H3,(H,8,9,11)
InChIKey
QSWNJRYMPUDHGF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(s1)NC(=O)C(=O)OCC
Isomeric Smiles
c1(sc(NC(=O)C(=O)OCC)nc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.603688
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3555762
LogD (pH = 7.4)
1.3530354
Log P
1.3556086
Molar Refractivity
53.3999
Polarizability
19.767807
Polar Surface Area
114.11
Rotatable Bonds
5
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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