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Chemical ID: 5788538
Chemical ID:
5788538
Name [?]:
2-(6-hydroxy-3-oxo-xanthen-9-yl)-5-isothiocyanato-benzoic acid
SMILES [?]:
c1cc(c(cc1N=C=S)C(=O)O)c2c3ccc(cc3oc-4cc(=O)ccc24)O
InChi [?]:
InChI=1/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,16,25,2,15,26,5,18,22,8,6,17,23,3,14,27,4,19,21,13,10,7,28,24,11,12,20,9/E:(25,26)/rA:28nCCCCCCNCSCOOCCCCCCCOCCCOCCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;d8;s4;d10;s10;s3;s13;s14;d15;s16;d17;d14s18;s19;s20;d21;s22;d23;s23;d25;d13s21s26;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H11NO5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73316 |
Area: | 571.274 |
Solvation: | -4.54868 |
Coulombic: | -62.4334 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.382 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.3 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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