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Chemical ID: 7221198
Chemical ID:
7221198
Name [?]:
2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2,3,4,5,6-pentafluorophenyl)-acetamide
SMILES [?]:
c1cc(ccc1c2ccnc(n2)SCC(=O)Nc3c(c(c(c(c3F)F)F)F)F)Br
InChi [?]:
InChI=1/C18H9BrF5N3OS/c19-9-3-1-8(2-4-9)10-5-6-25-18(26-10)29-7-11(28)27-17-15(23)13(21)12(20)14(22)16(17)24/h1-6H,7H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,9,14,6,3,7,15,21,20,22,19,23,18,11,29,26,27,25,28,24,10,12,17,16,13/E:(1,2)(3,4)(13,14)(15,16)(21,22)(23,24)/rA:29nCCCCCCCCCNCNSCCONCCCCCCFFFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s22;s21;s20;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H9BrF5N3OS |
All Atoms: | 38 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.61354 |
Area: | 606.017 |
Solvation: | -7.53689 |
Coulombic: | -45.8759 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 490.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.28 |
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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