Molecule

ID:1223

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₆S
Molecular Mass
339.32382
Exact Mass
339.05250615
Charge
0
InChI
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChIKey
RRYMAQUWDLIUPV-BXKDBHETSA-N
Canonic Smiles
CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)CC#N)C(=O)O
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)CC#N)C(=C(C1)COC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3054466
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-4.022756
LogD (pH = 7.4)
-5.9693847
Log P
-1.780771
Molar Refractivity
77.5056
Polarizability
29.896023
Polar Surface Area
136.8
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.52
LOG S
-2.15
Solubility (Water)
2.43e+00 g/l
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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