Chemical ID: 6750896

C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)Br)C(=O)N
Chemical ID:
6750896
Name [?]:
2-(4-bromophenyl)-4-methylene-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3cccs3)N1)c4ccc(cc4)Br)C(=O)N
InChi [?]:
InChI=1/C17H14BrN5OS/c1-9-13(15(19)24)14(10-4-6-11(18)7-5-10)23-17(20-9)21-16(22-23)12-3-2-8-25-12/h2-8,13-14H,1H2,(H2,19,24)(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,12,11,17,21,18,20,13,2,16,19,10,3,4,23,8,6,22,25,15,7,9,5,24,14/E:(4,5)(6,7)/rA:25cCCCCNCNCNCCCCSNCCCCCCBrCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s19;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14BrN5OS
All Atoms:39
Heavy Atoms:25
Chiral Atoms:2
ZAP Information [?]
Total:10.983
Area:547.878
Solvation:-2.71391
Coulombic:-51.9065
Bond Count [?]
All:28
Single:19
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:416.296
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.9
LogP (Chemaxon):2.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue