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Chemical ID: 5261415
Chemical ID:
5261415
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(o2)c(=O)c(cs3)C(=O)O
InChi [?]:
InChI=1/C12H6O4S/c13-9-7(12(14)15)5-17-11-6-3-1-2-4-8(6)16-10(9)11/h1-5H,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,5,12,4,10,8,7,15,11,16,17,9,14/E:(14,15)/rA:17nCCCCCCCCOCOCCSCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;d12;s7s13;s12;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6O4S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.98025 |
Area: | 393.222 |
Solvation: | -3.8503 |
Coulombic: | -42.7436 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 246.24 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.92 |
LogP (Chemaxon): | 3.12 |
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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