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Chemical ID: 7164682
Chemical ID:
7164682
Name [?]:
None
SMILES [?]:
Cn1c(cc(n1)C(F)(F)F)c2nc3c4c5c(sc4ncn3n2)CCC5
InChi [?]:
InChI=1/C15H11F3N6S/c1-23-8(5-10(21-23)15(16,17)18)12-20-13-11-7-3-2-4-9(7)25-14(11)19-6-24(13)22-12/h5-6H,2-4H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,4,20,15,3,16,5,14,11,13,18,7,8,9,10,19,12,6,22,2,21,17/E:(16,17,18)/rA:25nCNCCCNCFFFCNCCCCSCNCNNCCC/rB:s1;s2;d3;s4;s2d5;s5;s7;s7;s7;s3;s11;d12;s13;s14;d15;s16;d14s17;s18;d19;s13s20;d11s21;s16;s23;s15s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3N6S |
All Atoms: | 36 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1263 |
Area: | 510.109 |
Solvation: | -2.62643 |
Coulombic: | -41.8264 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 364.349 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 1.81 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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