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Chemical ID: 7028858
Chemical ID:
7028858
Name [?]:
5-(3,4-dichlorophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]-furan-2-carboxamide
SMILES [?]:
c1cc(c(cc1c2ccc(o2)C(=O)Nc3ccc(c(c3)C(F)(F)F)[N+](=O)[O-])Cl)Cl
InChi [?]:
InChI=1/C18H9Cl2F3N2O4/c19-12-3-1-9(7-13(12)20)15-5-6-16(29-15)17(26)24-10-2-4-14(25(27)28)11(8-10)18(21,22)23/h1-8H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,16,2,17,8,9,5,20,6,15,19,3,4,18,7,10,12,21,29,28,22,23,24,14,25,13,26,27,11/E:(21,22,23)(27,28)/CRV:25.5/rA:29nCCCCCCCCCCOCONCCCCCCCFFFN+OO-ClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s19;s21;s21;s21;s18;d25;s25;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H9Cl2F3N2O4 |
All Atoms: | 38 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.57933 |
Area: | 609.128 |
Solvation: | -9.64887 |
Coulombic: | -57.8304 |
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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