Molecule

ID:83058

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClN₅O₄S
Molecular Mass
365.75172
Exact Mass
364.99855244
Charge
0
InChI
InChI=1S/C13H8ClN5O4S/c1-17(16-7-9-4-2-8(6-15)3-5-9)13-11(19(22)23)10(18(20)21)12(14)24-13/h2-5,7H,1H3
InChIKey
UHEXMKQINFLVKO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)/C=N/N(c1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)C
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N(/N=C/c1ccc(cc1)C#N)C
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
4.299646
LogD (pH = 7.4)
4.3000665
Log P
4.300072
Molar Refractivity
98.7864
Polarizability
31.94961
Polar Surface Area
131.03
Rotatable Bonds
5
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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