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Chemical ID: 7215638
Chemical ID:
7215638
Name [?]:
None
SMILES [?]:
Cc1cc(nn1CCc2nc3c4c(c(sc4ncn3n2)C)c5ccccc5)C(F)(F)F
InChi [?]:
InChI=1/C21H17F3N6S/c1-12-10-15(21(22,23)24)27-29(12)9-8-16-26-19-18-17(14-6-4-3-5-7-14)13(2)31-20(18)25-11-30(19)28-16/h3-7,10-11H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,24,26,23,27,8,7,3,18,2,14,22,4,9,13,12,11,16,28,29,30,31,17,10,5,20,6,19,15/E:(4,5)(6,7)(22,23,24)/rA:31nCCCCNNCCCNCCCCSCNCNNCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;d10;s11;s12;d13;s14;d12s15;s16;d17;s11s18;d9s19;s14;s13;s22;d23;s24;d25;d22s26;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17F3N6S |
All Atoms: | 48 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1544 |
Area: | 613.972 |
Solvation: | -3.19495 |
Coulombic: | -41.6112 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.87 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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