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Chemical ID: 4749458
Chemical ID:
4749458
Name [?]:
methyl 3-[2-amino-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
SMILES [?]:
COC(=O)c1c(ccs1)Oc2ccc(cc2N)C(F)(F)F
InChi [?]:
InChI=1/C13H10F3NO3S/c1-19-12(18)11-10(4-5-21-11)20-9-3-2-7(6-8(9)17)13(14,15)16/h2-6H,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,7,8,15,14,16,11,6,5,3,18,19,20,21,17,4,2,10,9/E:(14,15,16)/rA:21nCOCOCCCCSOCCCCCCNCFFF/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s6;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10F3NO3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.78082 |
Area: | 459.136 |
Solvation: | -3.69757 |
Coulombic: | -62.5038 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.285 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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