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Chemical ID: 7744650
Chemical ID:
7744650
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)Cc2c(=O)[nH]c3nnc(n3n2)SCC(=O)Nc4ccc(cc4)C(C)C
InChi [?]:
InChI=1/C23H24N6O2S/c1-14(2)17-8-10-18(11-9-17)24-20(30)13-32-23-27-26-22-25-21(31)19(28-29(22)23)12-16-6-4-15(3)5-7-16/h4-11,14H,12-13H2,1-3H3,(H,24,30)(H,25,26,31)
InChi Info:
AuxInfo=1/1/N:31,32,1,3,7,4,6,26,28,25,29,8,20,30,2,5,27,24,9,21,10,13,16,23,12,14,15,18,17,22,11,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCCCONCNNCNNSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;d9s17;s16;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N6O2S |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 13.5636 |
Area: | 696.027 |
Solvation: | -3.83712 |
Coulombic: | -55.2077 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 5.22 |
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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