Chemical ID: 4458253

c1ccc(c(c1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-])Br
Chemical ID:
4458253
Name [?]:
2-(2-bromophenoxy)-N-[4-(4-nitrophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
c1ccc(c(c1)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C17H12BrN3O4S/c18-13-3-1-2-4-15(13)25-9-16(22)20-17-19-14(10-26-17)11-5-7-12(8-6-11)21(23)24/h1-8,10H,9H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:2,1,3,6,18,22,19,21,8,15,17,20,4,14,5,9,12,26,13,11,23,10,24,25,7,16/E:(5,6)(7,8)(23,24)/CRV:21.5/rA:26nCCCCCCOCCONCNCCSCCCCCCN+OO-Br/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s20;d23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H12BrN3O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:4.68003
Area:601.013
Solvation:-10.3453
Coulombic:-45.6663
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:434.265
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.08
LogP (Chemaxon):4.96

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