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Chemical ID: 3856206
Chemical ID:
3856206
Name [?]:
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-indolin-1-yl-ethanone
SMILES [?]:
c1ccc(cc1)c2c(nnc(n2)SCC(=O)N3CCc4c3cccc4)c5ccccc5
InChi [?]:
InChI=1/C25H20N4OS/c30-22(29-16-15-18-9-7-8-14-21(18)29)17-31-25-26-23(19-10-3-1-4-11-19)24(27-28-25)20-12-5-2-6-13-20/h1-14H,15-17H2
InChi Info:
AuxInfo=1/0/N:1,29,2,6,28,30,24,23,25,3,5,27,31,22,19,18,14,20,4,26,21,15,7,8,11,12,9,10,17,16,13/E:(3,4)(5,6)(10,11)(12,13)/rA:31nCCCCCCCCNNCNSCCONCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;s19;s17s20;d21;s22;d23;d20s24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N4OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9375 |
Area: | 629.137 |
Solvation: | -2.7909 |
Coulombic: | -30.7878 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.6 |
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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