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Chemical ID: 7311676
Chemical ID:
7311676
Name [?]:
4-[4-[2-(4-fluorophenoxy)ethoxy]-3-nitro-phenyl]sulfonylmorpholine
SMILES [?]:
c1cc(ccc1OCCOc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCOCC3)F
InChi [?]:
InChI=1/C18H19FN2O7S/c19-14-1-3-15(4-2-14)27-11-12-28-18-6-5-16(13-17(18)21(22)23)29(24,25)20-7-9-26-10-8-20/h1-6,13H,7-12H2
InChi Info:
AuxInfo=1/0/N:2,4,1,5,13,12,24,28,25,27,8,9,15,3,6,14,16,11,29,23,17,18,19,21,22,26,7,10,20/E:(1,2)(3,4)(7,8)(9,10)(22,23)(24,25)/CRV:21.5,29.6/rA:29nCCCCCCOCCOCCCCCCN+OO-SOONCCOCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s14;d20;d20;s20;s23;s24;s25;s26;s23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19FN2O7S |
All Atoms: | 48 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.564971 |
Area: | 619.731 |
Solvation: | -14.9283 |
Coulombic: | -40.1218 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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