Chemical ID: 7125993

CCCc1cc(n2c3ccccc3nc2c1C#N)N4CC[NH+](CC4)Cc5ccc(cc5)F
Chemical ID:
7125993
Name [?]:
None
SMILES [?]:
CCCc1cc(n2c3ccccc3nc2c1C#N)N4CC[NH+](CC4)Cc5ccc(cc5)F
InChi [?]:
InChI=1/C26H26FN5/c1-2-5-20-16-25(32-24-7-4-3-6-23(24)29-26(32)22(20)17-28)31-14-12-30(13-15-31)18-19-8-10-21(27)11-9-19/h3-4,6-11,16H,2,5,12-15,18H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,11,10,3,12,9,27,31,28,30,21,23,20,24,5,17,25,26,4,29,16,13,8,6,15,32,18,14,22,19,7/E:(8,9)(10,11)(12,13)(14,15)/rA:32nCCCCCCNCCCCCCNCCCNNCCN+CCCCCCCCCF/rB:s1;s2;s3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s13;s7d14;d4s15;s16;t17;s6;s19;s20;s21;s22;s19s23;s22;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27FN5+
All Atoms:59
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:-19.5342
Area:653.111
Solvation:-35.862
Coulombic:5.7804
Bond Count [?]
All:36
Single:26
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:428.525
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.28
LogP (Chemaxon):6.13

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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