Molecule

ID:107071

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₅O₂S
Molecular Mass
189.19568
Exact Mass
189.03204549
Charge
0
InChI
InChI=1S/C4H4N4O2S.H3N/c5-2-1(8-10)3(9)7-4(11)6-2;/h(H4,5,6,7,9,11);1H3
InChIKey
CABNQNSAWNPRJB-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(N)[nH]c(=S)[nH]c1=O.N
Isomeric Smiles
N.Nc1c(N=O)c(=O)[nH]c(=S)[nH]1
Calculated Properties
JChem
Acid pKa
7.433585
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.7710593
LogD (pH = 7.4)
-1.0460695
Log P
-0.7660613
Molar Refractivity
50.4419
Polarizability
15.221744
Polar Surface Area
96.58
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
References
Bioactivity
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