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Chemical ID: 7247852
Chemical ID:
7247852
Name [?]:
2-[2-(3-phenoxyphenyl)thiazol-4-yl]acetic acid
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)c3nc(cs3)CC(=O)O
InChi [?]:
InChI=1/C17H13NO3S/c19-16(20)10-13-11-22-17(18-13)12-5-4-8-15(9-12)21-14-6-2-1-3-7-14/h1-9,11H,10H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,3,5,9,13,19,17,12,16,4,8,20,14,15,21,22,7,18/E:(2,3)(6,7)(19,20)/rA:22nCCCCCCOCCCCCCCNCCSCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;d14;s15;d16;s14s17;s16;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO3S |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0361 |
Area: | 510.198 |
Solvation: | -3.71885 |
Coulombic: | -39.9605 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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