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Chemical ID: 5437020
Chemical ID:
5437020
Name [?]:
N-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]acetamide
SMILES [?]:
CC(=O)Nc1ncc(s1)Cc2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11N3O3S/c1-8(16)14-12-13-7-11(19-12)6-9-3-2-4-10(5-9)15(17)18/h2-5,7H,6H2,1H3,(H,13,14,16)
InChi Info:
AuxInfo=1/1/N:1,13,12,14,16,10,7,2,11,15,8,5,6,4,17,3,18,19,9/E:(17,18)/CRV:15.5/rA:19nCCONCNCCSCCCCCCCN+OO-/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3O3S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.22498 |
Area: | 470.191 |
Solvation: | -8.52978 |
Coulombic: | -35.9378 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.0 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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