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Chemical ID: 7404358
Chemical ID:
7404358
Name [?]:
5-(4-bromophenyl)-8-(4-fluorophenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccc(cc3)Br)C(=O)N(C2)c4ccc(cc4)F
InChi [?]:
InChI=1/C19H15BrFN3O2/c1-23-15-10-24(14-8-6-13(21)7-9-14)18(25)16(15)17(22-19(23)26)11-2-4-12(20)5-3-11/h2-9,17H,10H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,10,14,11,13,22,24,21,25,19,9,12,23,20,3,4,5,16,7,15,26,6,2,18,17,8/E:(2,3)(4,5)(6,7)(8,9)/rA:26cCNCCCNCOCCCCCCBrCONCCCCCCCF/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s12;s4;d16;s16;s3s18;s18;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrFN3O2 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84356 |
Area: | 538.879 |
Solvation: | -3.62842 |
Coulombic: | -51.1386 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 416.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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