Molecule

ID:3123

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₄O₅S
Molecular Mass
301.29902
Exact Mass
301.06066554
Charge
0
InChI
InChI=1S/C10H13N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
InChIKey
JUNWSLGCXPTCAU-QZWDGIGVSA-N
Canonic Smiles
O=C/C=C/N[C@H]([C@@]([S](=O)=O)(Cn1ccnn1)C)C(=O)O
Isomeric Smiles
C[C@](Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[S](=O)=O
Calculated Properties
JChem
Acid pKa
3.3000076
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-3.8095508
LogD (pH = 7.4)
-5.0854583
Log P
-1.8045961
Molar Refractivity
78.6328
Polarizability
26.568949
Polar Surface Area
131.25
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.02
LOG S
-2.15
Solubility (Water)
2.14e+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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