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Chemical ID: 6120162
Chemical ID:
6120162
Name [?]:
2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]thiazole-4-carboxylic acid
SMILES [?]:
CCOc1ccc(cc1)c2cc(nn2c3nc(cs3)C(=O)O)C(F)(F)F
InChi [?]:
InChI=1/C16H12F3N3O3S/c1-2-25-10-5-3-9(4-6-10)12-7-13(16(17,18)19)21-22(12)15-20-11(8-26-15)14(23)24/h3-8H,2H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,11,18,7,4,17,10,12,20,15,23,24,25,26,16,13,14,21,22,3,19/E:(3,4)(5,6)(17,18,19)(23,24)/rA:26nCCOCCCCCCCCCNNCNCCSCOOCFFF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;d12;s10s13;s14;d15;s16;d17;s15s18;s17;d20;s20;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12F3N3O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.98178 |
Area: | 549.705 |
Solvation: | -4.76085 |
Coulombic: | -66.0376 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.346 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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