Molecule

ID:105337

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₄O₇S
Molecular Mass
336.32164
Exact Mass
336.07396987
Charge
0
InChI
InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)
InChIKey
HYHSBSXUHZOYLX-UHFFFAOYSA-N
Canonic Smiles
O=NSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Isomeric Smiles
NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6027608
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-6.7549415
LogD (pH = 7.4)
-7.9891505
Log P
-4.687954
Molar Refractivity
74.4843
Polarizability
28.737278
Polar Surface Area
188.25
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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