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Chemical ID: 4713676
Chemical ID:
4713676
Name [?]:
methyl 4-(2-thienyl)benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)c2cccs2
InChi [?]:
InChI=1/C12H10O2S/c1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,7,9,6,10,14,8,5,11,3,4,2,15/E:(4,5)(6,7)/rA:15nCOCOCCCCCCCCCCS/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s11s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10O2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.23992 |
Area: | 399.001 |
Solvation: | -1.73511 |
Coulombic: | -22.3412 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 218.273 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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