Chemical ID: 7143101

c1ccc(c(c1)c2ccc(o2)C=C3C(=O)N=C(S3)Nc4ccccc4C(=O)O)[N+](=O)[O-]
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

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