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Chemical ID: 6704019
Chemical ID:
6704019
Name [?]:
None
SMILES [?]:
C[NH+](C)CCNc1cc(c(c2n1c3ccccc3n2)C#N)C(F)(F)F
InChi [?]:
InChI=1/C17H16F3N5/c1-24(2)8-7-22-15-9-12(17(18,19)20)11(10-21)16-23-13-5-3-4-6-14(13)25(15)16/h3-6,9,22H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,5,4,8,20,10,9,18,13,7,11,22,23,24,25,21,6,19,2,12/E:(1,2)(18,19,20)/rA:25nCN+CCCNCCCCCNCCCCCCNCNCFFF/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;s10;s7s11;s12;s13;d14;s15;d16;d13s17;d11s18;s10;t20;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17F3N5+ |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.8753 |
Area: | 525.532 |
Solvation: | -37.0136 |
Coulombic: | -10.3765 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.346 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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