Molecule

ID:84702

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₆O₂S
Molecular Mass
252.25312
Exact Mass
252.04294453
Charge
0
InChI
InChI=1S/C8H8N6O2S/c1-5-11-12-8(13(5)9)17-7-6(14(15)16)3-2-4-10-7/h2-4H,9H2,1H3
InChIKey
GCFLQGKHCXJVRR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccnc1Sc1nnc(n1N)C
Isomeric Smiles
n1(c(nnc1C)Sc1ncccc1[N+](=O)[O-])N
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.24147373
LogD (pH = 7.4)
0.24155754
Log P
0.24155861
Molar Refractivity
67.2032
Polarizability
22.942122
Polar Surface Area
115.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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