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Chemical ID: 7289085
Chemical ID:
7289085
Name [?]:
N-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methoxy-2-nitro-phenoxy)-acetamide
SMILES [?]:
COc1ccc(c(c1)[N+](=O)[O-])OCC(=O)Nc2ccc(cc2)SC(F)F
InChi [?]:
InChI=1/C16H14F2N2O5S/c1-24-11-4-7-14(13(8-11)20(22)23)25-9-15(21)19-10-2-5-12(6-3-10)26-16(17)18/h2-8,16H,9H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,18,22,4,19,21,5,8,13,17,3,20,7,6,14,24,25,26,16,9,15,10,11,2,12,23/E:(2,3)(5,6)(17,18)(22,23)/CRV:20.5/rA:26nCOCCCCCCN+OO-OCCONCCCCCCSCFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s6;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14F2N2O5S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.984926 |
Area: | 568.296 |
Solvation: | -15.1923 |
Coulombic: | -52.1916 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 384.356 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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