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Chemical ID: 4461106
Chemical ID:
4461106
Name [?]:
2-(3-chlorophenoxy)-N-[4-(4-nitrophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
c1cc(cc(c1)Cl)OCC(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12ClN3O4S/c18-12-2-1-3-14(8-12)25-9-16(22)20-17-19-15(10-26-17)11-4-6-13(7-5-11)21(23)24/h1-8,10H,9H2,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,6,2,19,23,20,22,4,9,16,18,5,21,3,15,10,13,7,14,12,24,11,25,26,8,17/E:(4,5)(6,7)(23,24)/CRV:21.5/rA:26nCCCCCCClOCCONCNCCSCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12ClN3O4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.07042 |
Area: | 609.201 |
Solvation: | -10.1596 |
Coulombic: | -45.7165 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.814 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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