Molecule

ID:86526

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄S
Molecular Mass
204.25162
Exact Mass
204.04696728
Charge
0
InChI
InChI=1S/C9H8N4S/c10-5-7-1-3-8(4-2-7)6-12-13-9(11)14/h1-4,6H,(H3,11,13,14)
InChIKey
XQPDUVUNLGKRGX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)/C=N/NC(=S)N
Isomeric Smiles
N#Cc1ccc(cc1)/C=N/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.709283
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5212756
LogD (pH = 7.4)
1.521375
Log P
1.5213805
Molar Refractivity
59.9542
Polarizability
22.268238
Polar Surface Area
74.2
Rotatable Bonds
2
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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