Molecule

ID:1166

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅O₅S₂
Molecular Mass
383.40282
Exact Mass
383.03581054
Charge
0
InChI
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1
InChIKey
NNULBSISHYWZJU-LLKWHZGFSA-N
Canonic Smiles
CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N\OC)/c2nc(sc2)N)C(=CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7960377
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.4313903
LogD (pH = 7.4)
-3.582094
Log P
-0.84618473
Molar Refractivity
89.9001
Polarizability
33.71099
Polar Surface Area
147.21
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.4
LOG S
-3.22
Solubility (Water)
2.29e-01 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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