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Chemical ID: 6754487
Chemical ID:
6754487
Name [?]:
5-(3-fluorophenyl)-4-[hydroxy-(p-tolyl)methylene]-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccc(c4)F)O
InChi [?]:
InChI=1/C24H19FN2O3/c1-15-7-9-17(10-8-15)22(28)20-21(18-5-2-6-19(25)12-18)27(24(30)23(20)29)14-16-4-3-11-26-13-16/h2-13,21,28H,14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,25,19,18,24,26,3,7,4,6,20,28,22,16,2,17,5,23,27,9,10,8,14,12,29,21,11,30,15,13/E:(7,8)(9,10)/rA:30cCCCCCCCCCCNCOCOCCCCCN+CCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20FN2O3+ |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -25.5745 |
Area: | 557.252 |
Solvation: | -39.5058 |
Coulombic: | -36.5825 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.61 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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