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Chemical ID: 7222151
Chemical ID:
7222151
Name [?]:
None
SMILES [?]:
CC1CC(n2c(cc(n2)c3nc4c5ccccc5ncn4n3)N1)C(C(F)(F)F)(F)F
InChi [?]:
InChI=1/C18H14F5N7/c1-9-6-13(17(19,20)18(21,22)23)30-14(25-9)7-12(27-30)15-26-16-10-4-2-3-5-11(10)24-8-29(16)28-15/h2-5,7-9,13,25H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,17,3,7,20,2,13,18,8,4,6,10,12,24,25,29,30,26,27,28,19,23,11,9,22,21,5/E:(19,20)(21,22,23)/rA:30cCCCCNCCCNCNCCCCCCCNCNNNCCFFFFF/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s20;d10s21;s2s6;s4;s24;s25;s25;s25;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F5N7 |
All Atoms: | 44 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.214 |
Area: | 563.226 |
Solvation: | -3.86661 |
Coulombic: | -64.511 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 423.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.81 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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