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Chemical ID: 4703403
Chemical ID:
4703403
Name [?]:
4-[4-(4-chlorophenyl)thiazol-2-yl]benzoic acid
SMILES [?]:
c1cc(ccc1c2nc(cs2)c3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C16H10ClNO2S/c17-13-7-5-10(6-8-13)14-9-21-15(18-14)11-1-3-12(4-2-11)16(19)20/h1-9H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,13,17,14,16,10,12,6,3,15,9,7,19,18,8,20,21,11/E:(1,2)(3,4)(5,6)(7,8)(19,20)/rA:21nCCCCCCCNCCSCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s15;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10ClNO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7862 |
Area: | 515.792 |
Solvation: | -2.10864 |
Coulombic: | -36.4348 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 315.775 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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