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Chemical ID: 7143109
Chemical ID:
7143109
Name [?]:
2-[5-[[5-(3-nitrophenyl)-2-furyl]methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)NC2=NC(=O)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])S2
InChi [?]:
InChI=1/C21H13N3O6S/c25-19-18(31-21(23-19)22-16-7-2-1-6-15(16)20(26)27)11-14-8-9-17(30-14)12-4-3-5-13(10-12)24(28)29/h1-11H,(H,26,27)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,6,3,18,19,27,16,22,26,17,5,4,20,15,13,7,11,10,12,28,14,8,9,29,30,21,31/E:(26,27)(28,29)/CRV:24.5/rA:31nCCCCCCCOONCNCOCCCCCCOCCCCCCN+OO-S/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;d11;s12;d13;s13;w15;s16;d17;s18;d19;s17s20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13N3O6S |
All Atoms: | 44 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.84743 |
Area: | 632.943 |
Solvation: | -9.97613 |
Coulombic: | -73.634 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.03 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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