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Chemical ID: 7221793
Chemical ID:
7221793
Name [?]:
None
SMILES [?]:
Cc1c(c(nn1C(C)c2nc3c4ccccc4ncn3n2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C16H12ClF3N6/c1-8-12(17)13(16(18,19)20)23-26(8)9(2)14-22-15-10-5-3-4-6-11(10)21-7-25(15)24-14/h3-7,9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,14,15,13,16,19,2,7,12,17,3,4,9,11,22,26,23,24,25,18,10,5,21,20,6/E:(18,19,20)/rA:26cCCCCNNCCCNCCCCCCCNCNNCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s19;d9s20;s4;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClF3N6 |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5063 |
Area: | 534.742 |
Solvation: | -2.86228 |
Coulombic: | -42.0931 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.755 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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