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Chemical ID: 4694483
Chemical ID:
4694483
Name [?]:
2-(4-chlorophenyl)-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
Cc1c(sc(n1)c2ccc(cc2)Cl)C(=O)O
InChi [?]:
InChI=1/C11H8ClNO2S/c1-6-9(11(14)15)16-10(13-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,8,12,9,11,2,7,10,3,5,14,13,6,15,16,4/E:(2,3)(4,5)(14,15)/rA:16nCCCSCNCCCCCCClCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s10;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8ClNO2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.91003 |
Area: | 421.406 |
Solvation: | -1.62512 |
Coulombic: | -34.5575 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.705 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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