Molecule

ID:81410

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃S₂
Molecular Mass
197.28058
Exact Mass
197.00813924
Charge
0
InChI
InChI=1S/C7H7N3S2/c11-7-10-9-6(12-7)5-3-1-2-4-8-5/h1-4,6,9H,(H,10,11)
InChIKey
RPEZNEWKKCQFAN-UHFFFAOYSA-N
Canonic Smiles
SC1=NNC(S1)c1ccccn1
Isomeric Smiles
N1=C(S)SC(c2ncccc2)N1
Calculated Properties
JChem
Acid pKa
6.089948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.011002
LogD (pH = 7.4)
1.1711123
Log P
2.1107273
Molar Refractivity
62.8637
Polarizability
20.720148
Polar Surface Area
37.28
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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