Molecule

ID:41886

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₅O₂S
Molecular Mass
273.69942
Exact Mass
273.0087232
Charge
0
InChI
InChI=1S/C8H8ClN5O2S/c9-5-1-3-6(4-2-5)11-8(17)12-7(10)13-14(15)16/h1-4H,(H4,10,11,12,13,17)
InChIKey
RGNQRJOCGKIULI-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)Cl)NC(=N)N[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)Cl)NC(=S)NC(=N)N[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.271397
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.5106895
LogD (pH = 7.4)
2.5060127
Log P
2.5114837
Molar Refractivity
80.2164
Polarizability
25.368391
Polar Surface Area
105.76
Rotatable Bonds
2
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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