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Chemical ID: 4732166
Chemical ID:
4732166
Name [?]:
4-(3-thienyl)benzoic acid
SMILES [?]:
c1cc(ccc1c2ccsc2)C(=O)O
InChi [?]:
InChI=1/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,9,11,6,3,7,12,13,14,10/E:(1,2)(3,4)(12,13)/rA:14nCCCCCCCCCSCCOO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s3;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8O2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.52596 |
Area: | 372.983 |
Solvation: | -1.79862 |
Coulombic: | -29.7296 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 204.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.93 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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