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Chemical ID: 7147084
Chemical ID:
7147084
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-2-(4-nitrophenoxy)-acetamide
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C17H11Cl2N3O4S/c18-10-1-6-13(14(19)7-10)15-9-27-17(20-15)21-16(23)8-26-12-4-2-11(3-5-12)22(24)25/h1-7,9H,8H2,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:22,1,5,2,4,21,24,11,18,23,6,3,20,25,17,12,15,27,26,16,14,7,13,8,9,10,19/E:(2,3)(4,5)(24,25)/CRV:22.5/rA:27nCCCCCCN+OO-OCCONCNCCSCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11Cl2N3O4S |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.00814 |
Area: | 627.338 |
Solvation: | -10.6753 |
Coulombic: | -44.5543 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.258 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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