Molecule

ID:3587

General Information
Structure
Molecular Formula
C₆H₁₃N₃O₂S
Molecular Mass
191.25132
Exact Mass
191.07284767
Charge
0
InChI
InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKey
BKGWACHYAMTLAF-BYPYZUCNSA-N
Canonic Smiles
OC(=O)[C@H](CCC/N=C(/S)\N)N
Isomeric Smiles
N[C@@H](CCC/N=C(\N)/S)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5863895
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-4.5254483
LogD (pH = 7.4)
-4.392709
Log P
-4.534727
Molar Refractivity
48.0998
Polarizability
18.826422
Polar Surface Area
101.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.08
LOG S
-1.98
Solubility (Water)
2.00e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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