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Chemical ID: 7221459
Chemical ID:
7221459
Name [?]:
None
SMILES [?]:
Cc1c(c(nn1Cc2nc3c4ccccc4ncn3n2)C(F)(F)F)Br
InChi [?]:
InChI=1/C15H10BrF3N6/c1-8-12(16)13(15(17,18)19)23-24(8)6-11-21-14-9-4-2-3-5-10(9)20-7-25(14)22-11/h2-5,7H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,15,7,18,2,11,16,8,3,4,10,21,25,22,23,24,17,9,20,5,6,19/E:(17,18,19)/rA:25nCCCCNNCCNCCCCCCCNCNNCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s16;d17;s10s18;d8s19;s4;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10BrF3N6 |
All Atoms: | 35 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92557 |
Area: | 510.439 |
Solvation: | -2.8354 |
Coulombic: | -41.3403 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 411.18 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.37 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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