Molecule

ID:113853

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉N₃O₃S
Molecular Mass
251.26176
Exact Mass
251.03646216
Charge
0
InChI
InChI=1S/C10H9N3O3S/c1-16-9-3-2-6(4-8(9)13(14)15)7-5-17-10(11)12-7/h2-5H,1H3,(H2,11,12)
InChIKey
NEWCDELJIAHCGN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])c1csc(n1)N
Isomeric Smiles
[N+](=O)(c1cc(c2nc(sc2)N)ccc1OC)[O-]
Calculated Properties
JChem
Acid pKa
16.701181
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2873738
LogD (pH = 7.4)
2.3025541
Log P
2.3027513
Molar Refractivity
63.9922
Polarizability
24.60194
Polar Surface Area
93.96
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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