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Chemical ID: 7660716
Chemical ID:
7660716
Name [?]:
None
SMILES [?]:
Cc1ccc(c(c1)C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)O
InChi [?]:
InChI=1/C20H20N4O4S3/c1-9-4-5-13(10(2)6-9)16(25)21-14-17(26)24-15(19(27)28)12(7-29-18(14)24)8-30-20-23-22-11(3)31-20/h4-6,14,18H,7-8H2,1-3H3,(H,21,25)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,28,3,4,7,19,21,2,6,26,18,5,12,17,9,15,13,29,23,11,25,24,14,10,16,30,31,20,22,27/E:(27,28)/rA:31cCCCCCCCCCONCCNCOCCCSCSCNNCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s24;d25;s23s26;s26;s17;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O4S3 |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.5774 |
Area: | 696.748 |
Solvation: | -4.84134 |
Coulombic: | -71.253 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.2 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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