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Chemical ID: 3994142
Chemical ID:
3994142
Name [?]:
2-[2-methyl-4-(p-tolyl)thiazol-5-yl]acetic acid
SMILES [?]:
Cc1ccc(cc1)c2c(sc(n2)C)CC(=O)O
InChi [?]:
InChI=1/C13H13NO2S/c1-8-3-5-10(6-4-8)13-11(7-12(15)16)17-9(2)14-13/h3-6H,7H2,1-2H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,13,3,7,4,6,14,2,11,5,9,15,8,12,16,17,10/E:(3,4)(5,6)(15,16)/rA:17nCCCCCCCCCSCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s9;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO2S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20809 |
Area: | 423.035 |
Solvation: | -2.36777 |
Coulombic: | -31.5885 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.21 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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