Molecule

ID:983

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄O₈S
Molecular Mass
424.38524
Exact Mass
424.06888449
Charge
0
InChI
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1
InChIKey
JFPVXVDWJQMJEE-SWWZKJRFSA-N
Canonic Smiles
CO/N=C(/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)\c1ccco1
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)/C(=N/OC)/c2occc2)C(=C(C1)COC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.14945
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-3.2276237
LogD (pH = 7.4)
-4.356998
Log P
-0.9029735
Molar Refractivity
97.1658
Polarizability
37.301525
Polar Surface Area
173.76
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.24
LOG S
-3.17
Solubility (Water)
2.84e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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