Molecule

ID:85477

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇N₅OS
Molecular Mass
257.27118
Exact Mass
257.03713087
Charge
0
InChI
InChI=1S/C11H7N5OS/c12-4-6-9(8-2-1-3-18-8)7(5-13)11(17)16(15)10(6)14/h1-3H,14-15H2
InChIKey
STROIAHFBHCMKH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(c2cccs2)c(C#N)c(=O)n(c1N)N
Isomeric Smiles
n1(c(c(c(c(c1=O)C#N)c1cccs1)C#N)N)N
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.11946835
LogD (pH = 7.4)
0.119494505
Log P
0.11949484
Molar Refractivity
76.7644
Polarizability
24.273487
Polar Surface Area
119.93
Rotatable Bonds
1
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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