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Chemical ID: 7156773
Chemical ID:
7156773
Name [?]:
2-[3-[(4-fluorophenyl)-hydroxy-methylene]-2-(3-methoxyphenyl)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccc(cc2)F)O)C(=O)C1=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C22H23FN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,26H,11-12H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,29,24,23,25,11,15,12,14,4,5,27,10,22,13,26,8,7,9,18,20,16,2,6,17,19,21,28/E:(1,2)(7,8)(9,10)/rA:29cCN+CCCNCCCCCCCCCFOCOCOCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s6s18;d20;s7;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN2O4+ |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.0495 |
Area: | 563.388 |
Solvation: | -39.1342 |
Coulombic: | -21.7937 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.435 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | -1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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