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Chemical ID: 7166819
Chemical ID:
7166819
Name [?]:
None
SMILES [?]:
Cc1c(c2c3nc(nn3cnc2s1)c4cc(nn4C)C(F)(F)F)c5ccccc5
InChi [?]:
InChI=1/C19H13F3N6S/c1-10-14(11-6-4-3-5-7-11)15-17-24-16(26-28(17)9-23-18(15)29-10)12-8-13(19(20,21)22)25-27(12)2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,27,26,28,25,29,15,10,2,24,14,16,3,4,7,5,12,20,21,22,23,11,6,17,8,18,9,13/E:(4,5)(6,7)(20,21,22)/rA:29nCCCCCNCNNCNCSCCCNNCCFFFCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;s5s8;s9;d10;d4s11;s2s12;s7;d14;s15;d16;s14s17;s18;s16;s20;s20;s20;s3;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13F3N6S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.2847 |
Area: | 566.213 |
Solvation: | -2.87065 |
Coulombic: | -43.5413 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.72 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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