Molecule

ID:3798

General Information
Structure
Molecular Formula
C₁₆H₁₉N₅O₇S₂
Molecular Mass
457.48136
Exact Mass
457.07258997
Charge
0
InChI
InChI=1S/C16H19N5O7S2/c1-27-10(23)3-7-5-29-14(20-11(7)15(25)26)8(4-22)18-13(24)12(21-28-2)9-6-30-16(17)19-9/h4,6,8,14,20H,3,5H2,1-2H3,(H2,17,19)(H,18,24)(H,25,26)/b21-12+/t8-,14+/m1/s1
InChIKey
MXZSNCHJXJJUNP-VTSIPFNDSA-N
Canonic Smiles
O=C[C@H]([C@@H]1SCC(=C(N1)C(=O)O)CC(=O)OC)NC(=O)/C(=N/OC)/c1csc(n1)N
Isomeric Smiles
CO/N=C(/C(=O)N[C@H](C=O)[C@H]1NC(=C(CS1)CC(=O)OC)C(=O)O)\c1csc(N)n1
Calculated Properties
JChem
Acid pKa
2.932254
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.7390876
LogD (pH = 7.4)
-4.0240145
Log P
-1.2399178
Molar Refractivity
107.37
Polarizability
40.77497
Polar Surface Area
182.3
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.17
LOG S
-3.73
Solubility (Water)
8.56e-02 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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