Molecule

ID:17815

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃S
Molecular Mass
177.22628
Exact Mass
177.03606824
Charge
0
InChI
InChI=1S/C8H7N3S/c9-7-3-1-2-6(4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKey
MHPFVGQSGTVRPC-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1csnn1
Isomeric Smiles
c1(c2csnn2)cc(ccc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7628715
LogD (pH = 7.4)
1.766092
Log P
1.7661332
Molar Refractivity
49.8206
Polarizability
19.343098
Polar Surface Area
51.8
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
No Data Available
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Molecule Details
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References
Bioactivity
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