Chemical ID: 7172077

Cn1c(c(c(n1)C(F)(F)F)Cl)c2nc3c4c5c(sc4ncn3n2)CCCC5
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

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Descriptor Annotations

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