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Chemical ID: 7969555
Chemical ID:
7969555
Name [?]:
2-benzyl-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CC1=C(SC(=N1)Cc2ccccc2)C(=O)O
InChi [?]:
InChI=1/C12H11NO2S/c1-8-11(12(14)15)16-10(13-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,13,7,2,8,5,3,14,6,15,16,4/E:(3,4)(5,6)(14,15)/rA:16nCCCSCNCCCCCCCCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;d9;s10;d11;d8s12;s3;d14;s14;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0058,-.7156,-1.1896;.0324,-2.3909,-.5674;.0357,-2.0034,1.1252;.0224,-.6868,1.1176;.0549,-2.939,2.3065;-1.3594,-3.2711,2.7072;-2.0197,-2.4818,3.6301;-3.317,-2.7865,3.9977;-3.9541,-3.8802,3.442;-3.2941,-4.6689,2.5184;-1.9983,-4.3618,2.1476;-.0085,-.2294,-2.5714;-.0267,.9658,-2.7953;-.0015,-1.1072,-3.5954;
Chemical Details
Atom Count
Formula: | C12H11NO2S |
All Atoms: | 27 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30775 |
Area: | 408.437 |
Solvation: | -1.90318 |
Coulombic: | -33.9704 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.287 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.74 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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