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Chemical ID: 7172077
Chemical ID:
7172077
Name [?]:
None
SMILES [?]:
Cn1c(c(c(n1)C(F)(F)F)Cl)c2nc3c4c5c(sc4ncn3n2)CCCC5
InChi [?]:
InChI=1/C16H12ClF3N6S/c1-25-11(10(17)12(23-25)16(18,19)20)13-22-14-9-7-4-2-3-5-8(7)27-15(9)21-6-26(14)24-13/h6H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,21,16,17,15,4,3,5,12,14,19,7,11,8,9,10,20,13,6,23,2,22,18/E:(18,19,20)/rA:27nCNCCCNCFFFClCNCCCCSCNCNNCCCC/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s4;s3;s12;d13;s14;s15;d16;s17;d15s18;s19;d20;s14s21;d12s22;s17;s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClF3N6S |
All Atoms: | 39 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8872 |
Area: | 529.473 |
Solvation: | -2.34959 |
Coulombic: | -42.4319 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 412.821 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.92 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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