Chemical ID: 7218661

c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)CCn5c(cc(n5)C(F)(F)F)C6CC6
Chemical ID:
7218661
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)CCn5c(cc(n5)C(F)(F)F)C6CC6
InChi [?]:
InChI=1/C21H17F3N8/c22-21(23,24)17-10-16(13-6-7-13)30(28-17)9-8-18-27-20-15-11-26-32(14-4-2-1-3-5-14)19(15)25-12-31(20)29-18/h1-5,10-13H,6-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,31,32,19,20,23,10,17,30,4,9,22,24,14,8,12,26,27,28,29,18,11,13,25,15,21,16,7/E:(2,3)(4,5)(6,7)(22,23,24)/rA:32nCCCCCCNCCCNCNCNNCNCCNCCCNCFFFCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;s19;s20;s21;d22;s23;s21d24;s24;s26;s26;s26;s22;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H17F3N8
All Atoms:49
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:12.4462
Area:645.191
Solvation:-3.68358
Coulombic:-45.7881
Bond Count [?]
All:37
Single:27
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:438.409
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.25
LogP (Chemaxon):4.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue