Molecule

ID:5992

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₅O₆S₂
Molecular Mass
413.4288
Exact Mass
413.04637523
Charge
0
InChI
InChI=1S/C14H15N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11H,1,3H2,2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
InChIKey
ZRDXEERHKBZJMY-KTFFUYHOSA-N
Canonic Smiles
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@H]1SCC(=C)C(=N1)C(=O)O)C(=O)O
Isomeric Smiles
O=C([C@H]([C@@H]1N=C(C(=C)CS1)C(=O)O)NC(=O)/C(=N\OC)/c1csc(n1)N)O
Calculated Properties
JChem
Acid pKa
2.5663958
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-3.0260231
LogD (pH = 7.4)
-5.505103
Log P
0.3325226
Molar Refractivity
95.5618
Polarizability
36.349873
Polar Surface Area
176.56
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.15
LOG S
-3.65
Solubility (Water)
9.24e-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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