Molecule

ID:71848

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅S
Molecular Mass
193.22898
Exact Mass
193.04221625
Charge
0
InChI
InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-3-1-2-4-9-5/h1-4H,8H2,(H,11,13)
InChIKey
QBQOSTNDZHXSKB-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc1c1ccccn1
Isomeric Smiles
n1(c(nnc1c1ncccc1)S)N
Calculated Properties
JChem
Acid pKa
7.570874
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.104439825
LogD (pH = 7.4)
-0.31396785
Log P
-0.100869544
Molar Refractivity
65.1796
Polarizability
19.852566
Polar Surface Area
69.62
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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