Molecule

ID:73065

General Information
Structure
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Molecular Formula
C₁₀H₁₂N₂O₅S
Molecular Mass
272.27768
Exact Mass
272.04669249
Charge
0
InChI
InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/t6-,9-/m1/s1
InChIKey
HSHGZXNAXBPPDL-HZGVNTEJSA-N
Canonic Smiles
CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N
Isomeric Smiles
N12[C@H](SCC(=C1C(=O)O)COC(=O)C)[C@@H](C2=O)N
Calculated Properties
JChem
Acid pKa
3.4190428
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.8121455
LogD (pH = 7.4)
-4.088983
Log P
-3.8148885
Molar Refractivity
62.7384
Polarizability
24.72692
Polar Surface Area
109.93
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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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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