Molecule

ID:125366

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅S
Molecular Mass
195.24486
Exact Mass
195.05786631
Charge
0
InChI
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
InChIKey
XMYKNCNAZKMVQN-UHFFFAOYSA-N
Canonic Smiles
NC(=S)N/N=C/c1ncccc1N
Isomeric Smiles
S=C(N/N=C/c1ncccc1N)N
Calculated Properties
JChem
Acid pKa
11.666763
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.18579768
LogD (pH = 7.4)
0.29168943
Log P
0.29322907
Molar Refractivity
56.3909
Polarizability
20.686174
Polar Surface Area
89.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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