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Chemical ID: 7458995
Chemical ID:
7458995
Name [?]:
N-[5-(3,4-dimethoxyphenyl)-3H-1,3,4-thiadiazol-2-ylidene]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1OC)c2n[nH]c(=NC(=O)c3cccc(c3)N(=O)=O)s2
InChi [?]:
InChI=1/C17H14N4O5S/c1-25-13-7-6-11(9-14(13)26-2)16-19-20-17(27-16)18-15(22)10-4-3-5-12(8-10)21(23)24/h3-9H,1-2H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,20,19,21,5,4,23,7,18,6,22,3,8,16,11,14,15,12,13,24,17,25,26,2,9,27/E:(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCNNCNCOCCCCCCNOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;d24;s11s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O5S |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.17534 |
Area: | 604.846 |
Solvation: | -10.9458 |
Coulombic: | -52.9349 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 386.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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