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Chemical ID: 6240213
Chemical ID:
6240213
Name [?]:
N-[8-(4-fluorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-3-(trifluoromethyl)benzamide
SMILES [?]:
c1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)C(F)(F)F)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H13F4N3O/c22-16-9-7-13(8-10-16)18-19(28-11-2-1-6-17(28)26-18)27-20(29)14-4-3-5-15(12-14)21(23,24)25/h1-12H,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,2,15,14,16,6,24,28,25,27,3,18,23,13,17,26,5,8,9,11,19,29,20,21,22,7,10,4,12/E:(7,8)(9,10)(23,24,25)/rA:29nCCCNCCNCCNCOCCCCCCCFFFCCCCCCF/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s19;s19;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13F4N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4918 |
Area: | 558.284 |
Solvation: | -4.4653 |
Coulombic: | -56.7008 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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