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Chemical ID: 7728993
Chemical ID:
7728993
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)c2nc3c(c(n2)SCC(=O)Nc4cc(on4)C)c(=O)n(c(=O)n3C)C
InChi [?]:
InChI=1/C21H20N6O4S/c1-11-6-5-7-13(8-11)17-23-18-16(20(29)27(4)21(30)26(18)3)19(24-17)32-10-15(28)22-14-9-12(2)31-25-14/h5-9H,10H2,1-4H3,(H,22,25,28)
InChi Info:
AuxInfo=1/1/N:1,24,31,32,4,3,5,7,20,15,2,21,6,19,16,11,8,10,12,25,28,18,9,13,23,30,27,17,26,29,22,14/rA:32nCCCCCCCCNCCCNSCCONCCCONCCONCONCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d19s22;s21;s11;d25;s25;s27;d28;s10s28;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N6O4S |
All Atoms: | 52 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 12.0178 |
Area: | 663.643 |
Solvation: | -4.5733 |
Coulombic: | -70.1424 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.25 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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