Molecule

ID:3198

General Information
Structure
Molecular Formula
C₁₇H₁₉N₅O₇S₂
Molecular Mass
469.49206
Exact Mass
469.07258997
Charge
0
InChI
InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11+/t8-,13+/m1/s1
InChIKey
VEHPZKIFULQYFS-BQFDAFGASA-N
Canonic Smiles
O=C[C@H]([C@@H]1SCC(=C)C(=N1)C(=O)O)NC(=O)/C(=N/OC(C(=O)O)(C)C)/c1csc(n1)N
Isomeric Smiles
CC(C)(O/N=C(/C(=O)N[C@H](C=O)[C@@H]1SCC(=C)C(=N1)C(=O)O)\c1csc(N)n1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5620878
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-2.7781188
LogD (pH = 7.4)
-5.2233233
Log P
0.6321751
Molar Refractivity
109.9282
Polarizability
41.951458
Polar Surface Area
193.63
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.37
LOG S
-4.09
Solubility (Water)
3.79e-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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