Molecule

ID:121411

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₃O₃S
Molecular Mass
261.25658
Exact Mass
261.0208121
Charge
0
InChI
InChI=1S/C11H7N3O3S/c15-7-8-2-3-10(9(6-8)14(16)17)18-11-12-4-1-5-13-11/h1-7H
InChIKey
ZCCDTCNRWIVGKG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ncccn1
Isomeric Smiles
[N+](=O)(c1c(Sc2ncccn2)ccc(c1)C=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.569743
LogD (pH = 7.4)
2.5697572
Log P
2.5697575
Molar Refractivity
69.2611
Polarizability
25.016912
Polar Surface Area
88.67
Rotatable Bonds
4
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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