Molecule

ID:103319

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₃N₅O₇S
Molecular Mass
405.42672
Exact Mass
405.1318191
Charge
0
InChI
InChI=1S/C10H12N2O.C4H7N3O.H2O4S.H2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-7-2-3(8)6-4(7)5;1-5(2,3)4;/h1-2,5-6,12-13H,3-4,11H2;2H2,1H3,(H2,5,6,8);(H2,1,2,3,4);1H2
InChIKey
BKCXVJIGPVULPX-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.O=C1NC(=N)N(C1)C.NCCc1c[nH]c2c1cc(O)cc2.O
Isomeric Smiles
O.CN1CC(=O)NC1=N.NCCc1c[nH]c2c1cc(O)cc2.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
9.314034
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.8204005
LogD (pH = 7.4)
-1.0317981
Log P
0.481548
Molar Refractivity
52.3538
Polarizability
21.302618
Polar Surface Area
62.04
Rotatable Bonds
2
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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