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Chemical ID: 7218661
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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