Molecule

ID:1082

General Information
Structure
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Molecular Formula
C₁₈H₁₈N₈O₇S₃
Molecular Mass
554.57992
Exact Mass
554.04605796
Charge
0
InChI
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
InChIKey
VAAUVRVFOQPIGI-SPQHTLEESA-N
Canonic Smiles
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nc(=O)c(=O)[nH]n1C
Isomeric Smiles
[C@@H]12N(C(=C(CS1)CSc1nc(=O)c(=O)[nH]n1C)C(=O)O)C(=O)[C@H]2NC(=O)/C(=N\OC)/c1csc(n1)N
Calculated Properties
JChem
LogD (pH = 7.4)
-5.45
LogD (pH = 5.5)
-4.31
Log P
-1.87
Rotatable Bonds
8
H Donor
4
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
2.70
Polar Surface Area
208.98
Polarizability
51.47
Molar Refractivity
128.47
LOG S
-5.19
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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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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