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Chemical ID: 7162071
Chemical ID:
7162071
Name [?]:
methyl 4,5-dimethyl-2-[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino-thiophene-3-carboxylate
SMILES [?]:
Cc1c(sc(c1C(=O)OC)NC(=O)Cn2c(c(c(n2)C(F)(F)F)[N+](=O)[O-])C)C
InChi [?]:
InChI=1/C15H15F3N4O5S/c1-6-8(3)28-13(10(6)14(24)27-4)19-9(23)5-21-7(2)11(22(25)26)12(20-21)15(16,17)18/h5H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,27,28,10,14,2,16,3,12,6,17,18,5,7,20,21,22,23,11,19,15,24,13,8,25,26,9,4/E:(16,17,18)(25,26)/CRV:22.5/rA:28nCCCSCCCOOCNCOCNCCCNCFFFN+OO-CC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5;s11;d12;s12;s14;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;d24;s24;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N4O5S |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.10192 |
Area: | 597.67 |
Solvation: | -9.83983 |
Coulombic: | -72.5316 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 420.365 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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