Molecule

ID:4064

General Information
Structure
Molecular Formula
C₇H₁₃N₃O₄S
Molecular Mass
235.26082
Exact Mass
235.06267691
Charge
0
InChI
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
InChIKey
VKVCLXDFOQQABP-BYPYZUCNSA-N
Canonic Smiles
NC(=N)NCCS[C@H](C(=O)O)CC(=O)O
Isomeric Smiles
NC(=N)NCCS[C@@H](CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9118896
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.9923482
LogD (pH = 7.4)
-4.5517225
Log P
-2.8439627
Molar Refractivity
64.5208
Polarizability
20.944365
Polar Surface Area
136.5
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.22
LOG S
-2.09
Solubility (Water)
1.93e+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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