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Chemical ID: 6203776
Chemical ID:
6203776
Name [?]:
3-(4-bromophenyl)-5-(2-chloro-6-fluoro-phenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene
SMILES [?]:
c1cc(c(c(c1)Cl)C2CC(Nc3n2ncn3)c4ccc(cc4)Br)F
InChi [?]:
InChI=1/C17H13BrClFN4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-7,9,14-15H,8H2,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,6,2,18,22,19,21,9,15,17,20,5,3,10,8,4,12,23,7,24,16,14,11,13/E:(4,5)(6,7)/rA:24cCCCCCCClCCCNCNNCNCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;s11;s8s12;s13;d14;d12s15;s10;s17;d18;s19;d20;d17s21;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrClFN4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0262 |
Area: | 512.039 |
Solvation: | -2.77475 |
Coulombic: | -29.5631 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.667 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.23 |
LogP (Chemaxon): | 5.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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