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Chemical ID: 4458253
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
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Experimental Annotations
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Descriptor Annotations
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