Chemical ID: 4691394

c1ccc(cc1)c2nc(cs2)c3ccccc3C(=O)O
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

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Experimental Annotations

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Descriptor Annotations

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