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Chemical ID: 4732094
Chemical ID:
4732094
Name [?]:
5-methylbenzothiophene-2-carboxylic acid
SMILES [?]:
Cc1ccc2c(c1)cc(s2)C(=O)O
InChi [?]:
InChI=1/C10H8O2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,2,6,5,9,11,12,13,10/E:(11,12)/rA:13nCCCCCCCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8O2S |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21997 |
Area: | 349.903 |
Solvation: | -1.5276 |
Coulombic: | -29.2475 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 192.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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