Molecule
ID:122587
General Information
Molecular Formula
C₁₁H₁₆N₂O₅S₂
Molecular Mass
320.38514
Exact Mass
320.05006362
Charge
0
InChI
InChI=1S/C11H16N2O5S2/c1-13-7-5-20(17,18)6-8(7)19-11(13)12-9(14)3-2-4-10(15)16/h7-8H,2-6H2,1H3,(H,15,16)/b12-11-
InChIKey
SCHBPAMPXPGECB-QXMHVHEDSA-N
Canonic Smiles
OC(=O)CCCC(=O)/N=C/1\SC2C(N1C)CS(=O)(=O)C2
Isomeric Smiles
C\1(=N\C(=O)CCCC(=O)O)/N(C2C(S1)CS(=O)(=O)C2)C
Calculated Properties
JChem
Acid pKa
3.9875476
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-2.5539656
LogD (pH = 7.4)
-4.198688
Log P
-1.0325121
Molar Refractivity
72.6977
Polarizability
29.457544
Polar Surface Area
104.11
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
No Data Available
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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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