Molecule

ID:77003

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃N₃O₂S
Molecular Mass
191.25132
Exact Mass
191.07284767
Charge
0
InChI
InChI=1S/C6H13N3O2S/c1-12-3-2-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)
InChIKey
AMGKMORUFLDVFC-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)O)NC(=N)N
Isomeric Smiles
N=C(N)NC(CCSC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5980556
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.9104669
LogD (pH = 7.4)
-1.906045
Log P
-1.9060268
Molar Refractivity
58.3006
Polarizability
18.438238
Polar Surface Area
99.2
Rotatable Bonds
5
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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