Chemical ID: 6203776

c1cc(c(c(c1)Cl)C2CC(Nc3n2ncn3)c4ccc(cc4)Br)F
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

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