Molecule

ID:1010

General Information
Structure
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Molecular Formula
C₁₇H₁₇N₃O₆S₂
Molecular Mass
423.46338
Exact Mass
423.05587728
Charge
0
InChI
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1
InChIKey
UQLLWWBDSUHNEB-CZUORRHYSA-N
Canonic Smiles
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)CSc2ccncc2)C(=C(C1)COC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.540687
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.5915926
LogD (pH = 7.4)
-4.131089
Log P
-2.0011034
Molar Refractivity
102.4307
Polarizability
39.824234
Polar Surface Area
125.9
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.18
LOG S
-3.45
Solubility (Water)
1.51e-01 g/l
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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