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Chemical ID: 7028588
Chemical ID:
7028588
Name [?]:
5-(2,4-dichlorophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1cc(c(cc1NC(=O)c2ccc(o2)c3ccc(cc3Cl)Cl)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H9Cl2F3N2O4/c19-9-1-3-11(13(20)7-9)15-5-6-16(29-15)17(26)24-10-2-4-14(25(27)28)12(8-10)18(21,22)23/h1-8H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:17,1,16,2,12,11,19,5,18,6,15,4,20,3,13,10,8,23,22,21,24,25,26,7,27,9,28,29,14/E:(21,22,23)(27,28)/CRV:25.5/rA:29nCCCCCCNCOCCCCOCCCCCCClClCFFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s11;d12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s18;s4;s23;s23;s23;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H9Cl2F3N2O4 |
All Atoms: | 38 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.52344 |
Area: | 606.211 |
Solvation: | -9.63185 |
Coulombic: | -57.6474 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.176 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.58 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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