Molecule

ID:40106

General Information
Structure
Molecular Formula
C₉H₈N₄OS
Molecular Mass
220.25102
Exact Mass
220.0418819
Charge
0
InChI
InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4H,(H3,10,13,15)(H,11,12,14)
InChIKey
SLEMRAMJSGBARH-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C/1\C(=O)Nc2c1cccc2
Isomeric Smiles
C\1(=N/NC(=S)N)/C(=O)Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
9.919601
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.93106055
LogD (pH = 7.4)
0.9298551
Log P
0.93107975
Molar Refractivity
62.0656
Polarizability
22.746767
Polar Surface Area
79.51
Rotatable Bonds
1
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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