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Chemical ID: 4273715
Chemical ID:
4273715
Name [?]:
2-(carboxymethylsulfanyl)benzoic acid
SMILES [?]:
c1ccc(c(c1)C(=O)O)SCC(=O)O
InChi [?]:
InChI=1/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,11,5,4,12,7,13,14,8,9,10/E:(10,11)(12,13)/rA:14nCCCCCCCOOSCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;s10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O4S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.83006 |
Area: | 373.123 |
Solvation: | -3.49801 |
Coulombic: | -53.6994 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 212.223 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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