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Chemical ID: 7172019
Chemical ID:
7172019
Name [?]:
None
SMILES [?]:
c1c(n(nc1C(F)(F)F)Cc2nc3c4c5c(sc4ncn3n2)CCCC5)C6CC6
InChi [?]:
InChI=1/C19H17F3N6S/c20-19(21,22)14-7-12(10-5-6-10)27(25-14)8-15-24-17-16-11-3-1-2-4-13(11)29-18(16)23-9-28(17)26-15/h7,9-10H,1-6,8H2
InChi Info:
AuxInfo=1/0/N:25,24,26,23,28,29,1,10,20,27,15,2,16,5,11,14,13,18,6,7,8,9,19,12,4,22,3,21,17/E:(5,6)(20,21,22)/rA:29nCCNNCCFFFCCNCCCCSCNCNNCCCCCCC/rB:d1;s2;s3;s1d4;s5;s6;s6;s6;s3;s10;s11;d12;s13;s14;d15;s16;d14s17;s18;d19;s13s20;d11s21;s16;s23;s24;s15s25;s2;s27;s27s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F3N6S |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2759 |
Area: | 572.769 |
Solvation: | -3.04336 |
Coulombic: | -41.42 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.58 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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