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Chemical ID: 7679329
Chemical ID:
7679329
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)n2c3c(c(=O)n(cn3)CC(=O)Nc4ccccc4C(F)(F)F)nn2
InChi [?]:
InChI=1/C20H15F3N6O3/c1-32-13-8-6-12(7-9-13)29-18-17(26-27-29)19(31)28(11-24-18)10-16(30)25-15-5-3-2-4-14(15)20(21,22)23/h2-9,11H,10H2,1H3,(H,25,30)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,5,7,4,8,17,15,6,3,26,21,18,11,10,12,27,28,29,30,16,20,31,32,14,9,19,13,2/E:(6,7)(8,9)(21,22,23)/rA:32nCOCCCCCCNCCCONCNCCONCCCCCCCFFFNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s27;s27;s11;s9d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15F3N6O3 |
All Atoms: | 47 |
Heavy Atoms: | 32 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.97101 |
Area: | 623.524 |
Solvation: | -5.61709 |
Coulombic: | -73.6116 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.05 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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