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Chemical ID: 6850574
Chemical ID:
6850574
Name [?]:
4-(4-chloro-3-methyl-phenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-butanamide
SMILES [?]:
Cc1cc(ccc1Cl)OCCCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18ClN3O4S/c1-13-10-16(7-8-17(13)21)28-9-3-6-19(25)23-20-22-18(12-29-20)14-4-2-5-15(11-14)24(26)27/h2,4-5,7-8,10-12H,3,6,9H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,11,22,24,12,5,6,10,3,26,19,2,21,25,4,7,18,13,16,8,17,15,27,14,28,29,9,20/E:(26,27)/CRV:24.5/rA:29nCCCCCCCClOCCCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClN3O4S |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.13127 |
Area: | 675.789 |
Solvation: | -9.76347 |
Coulombic: | -45.1263 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.893 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.64 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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