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Chemical ID: 4691394
Chemical ID:
4691394
Name [?]:
2-(2-phenylthiazol-4-yl)benzoic acid
SMILES [?]:
c1ccc(cc1)c2nc(cs2)c3ccccc3C(=O)O
InChi [?]:
InChI=1/C16H11NO2S/c18-16(19)13-9-5-4-8-12(13)14-10-20-15(17-14)11-6-2-1-3-7-11/h1-10H,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,15,3,5,13,16,10,4,12,17,9,7,18,8,19,20,11/E:(2,3)(6,7)(18,19)/rA:20nCCCCCCCNCCSCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1553 |
Area: | 457.149 |
Solvation: | -2.27344 |
Coulombic: | -35.8701 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.33 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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