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Chemical ID: 7143101
Chemical ID:
7143101
Name [?]:
2-[5-[[5-(2-nitrophenyl)-2-furyl]methylene]-4-oxo-thiazol-2-yl]aminobenzoic acid
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C=C3C(=O)N=C(S3)Nc4ccccc4C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C21H13N3O6S/c25-19-18(31-21(23-19)22-15-7-3-1-5-13(15)20(26)27)11-12-9-10-17(30-12)14-6-2-4-8-16(14)24(28)29/h1-11H,(H,26,27)(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:23,1,22,2,24,6,21,3,9,8,12,10,25,5,20,4,7,13,14,26,17,19,16,29,15,27,28,30,31,11,18/E:(26,27)(28,29)/CRV:24.5/rA:31nCCCCCCCCCCOCCCONCSNCCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s25;d26;s26;s4;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13N3O6S |
All Atoms: | 44 |
Heavy Atoms: | 31 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 5.48721 |
Area: | 614.935 |
Solvation: | -9.88616 |
Coulombic: | -70.1493 |
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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