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Chemical ID: 7165490
Chemical ID:
7165490
Name [?]:
None
SMILES [?]:
Cc1cc(nn1CCc2nc3c4c(c(sc4ncn3n2)C)C)C(F)(F)F
InChi [?]:
InChI=1/C16H15F3N6S/c1-8-6-11(16(17,18)19)22-24(8)5-4-12-21-14-13-9(2)10(3)26-15(13)20-7-25(14)23-12/h6-7H,4-5H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,21,8,7,3,18,2,13,14,4,9,12,11,16,23,24,25,26,17,10,5,20,6,19,15/E:(17,18,19)/rA:26nCCCCNNCCCNCCCCSCNCNNCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s9;d10;s11;s12;d13;s14;d12s15;s16;d17;s11s18;d9s19;s14;s13;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15F3N6S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9976 |
Area: | 557.336 |
Solvation: | -2.93582 |
Coulombic: | -39.9214 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.392 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.15 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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