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Chemical ID: 4464045
Chemical ID:
4464045
Name [?]:
2-(2,3-dimethylphenoxy)-N-[4-(3-nitrophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1cccc(c1C)OCC(=O)Nc2nc(cs2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H17N3O4S/c1-12-5-3-8-17(13(12)2)26-10-18(23)21-19-20-16(11-27-19)14-6-4-7-15(9-14)22(24)25/h3-9,11H,10H2,1-2H3,(H,20,21,23)
InChi Info:
AuxInfo=1/1/N:1,8,4,21,3,20,22,5,24,10,17,2,7,19,23,16,6,11,14,15,13,25,12,26,27,9,18/E:(24,25)/CRV:22.5/rA:27nCCCCCCCCOCCONCNCCSCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.17418 |
Area: | 607.113 |
Solvation: | -10.0036 |
Coulombic: | -45.6473 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.94 |
LogP (Chemaxon): | 5.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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