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Chemical ID: 7197085
Chemical ID:
7197085
Name [?]:
4-methyl-5-(p-tolyl)thiophene-2-carboxylate
SMILES [?]:
Cc1ccc(cc1)c2c(cc(s2)C(=O)[O-])C
InChi [?]:
InChI=1/C13H12O2S/c1-8-3-5-10(6-4-8)12-9(2)7-11(16-12)13(14)15/h3-7H,1-2H3,(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,16,3,7,4,6,10,2,9,5,11,8,13,14,15,12/E:(3,4)(5,6)(14,15)/rA:16nCCCCCCCCCCCSCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s11;d13;s13;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11O2S- |
All Atoms: | 27 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.2697 |
Area: | 410.602 |
Solvation: | -43.5347 |
Coulombic: | -2.84188 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.29 |
LogP (Chemaxon): | 3.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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