Chemical ID: 6704019

C[NH+](C)CCNc1cc(c(c2n1c3ccccc3n2)C#N)C(F)(F)F
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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