Molecule

ID:78964

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₅O₂S
Molecular Mass
297.72082
Exact Mass
297.0087232
Charge
0
InChI
InChI=1S/C10H8ClN5O2S/c1-15(9-4-3-8(11)13-14-9)12-6-7-2-5-10(19-7)16(17)18/h2-6H,1H3
InChIKey
OCWYBNSTFRIKPH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)N(/N=C/c1ccc(s1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1ccc(s1)/C=N/N(c1nnc(cc1)Cl)C)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.0875921
LogD (pH = 7.4)
3.087627
Log P
3.0876274
Molar Refractivity
85.4455
Polarizability
26.378752
Polar Surface Area
87.2
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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