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Chemical ID: 4703404
Chemical ID:
4703404
Name [?]:
4-[4-(3,4-dichlorophenyl)thiazol-2-yl]benzoic acid
SMILES [?]:
c1cc(ccc1c2nc(cs2)c3ccc(c(c3)Cl)Cl)C(=O)O
InChi [?]:
InChI=1/C16H9Cl2NO2S/c17-12-6-5-11(7-13(12)18)14-8-22-15(19-14)9-1-3-10(4-2-9)16(20)21/h1-8H,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,14,17,10,6,3,12,15,16,9,7,20,19,18,8,21,22,11/E:(1,2)(3,4)(20,21)/rA:22nCCCCCCCNCCSCCCCCCClClCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s16;s15;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9Cl2NO2S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.402 |
Area: | 543.8 |
Solvation: | -2.19305 |
Coulombic: | -36.4075 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.22 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.25 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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