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Chemical ID: 7451621
Chemical ID:
7451621
Name [?]:
N-[5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazol-2-ylidene]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1)Cc2n[nH]c(=NC(=O)c3cccc(c3)N(=O)=O)s2
InChi [?]:
InChI=1/C17H14N4O4S/c1-25-14-7-5-11(6-8-14)9-15-19-20-17(26-15)18-16(22)12-3-2-4-13(10-12)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,5,7,4,8,9,22,6,17,21,3,10,15,13,14,11,12,23,16,24,25,2,26/E:(5,6)(7,8)(23,24)/CRV:21.5/rA:26nCOCCCCCCCCNNCNCOCCCCCCNOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;d23;s10s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N4O4S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.22121 |
Area: | 585.538 |
Solvation: | -9.41724 |
Coulombic: | -45.6693 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.68 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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