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Chemical ID: 7159817
Chemical ID:
7159817
Name [?]:
4-[(4-fluorophenyl)-hydroxy-methylene]-5-(4-pyridyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
c1cc(cnc1)CN2C(C(=C(c3ccc(cc3)F)O)C(=O)C2=O)c4ccncc4
InChi [?]:
InChI=1/C22H16FN3O3/c23-17-5-3-16(4-6-17)20(27)18-19(15-7-10-24-11-8-15)26(22(29)21(18)28)13-14-2-1-9-25-12-14/h1-12,19,27H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,13,17,14,16,25,29,6,26,28,4,7,3,24,12,15,10,9,11,20,22,18,27,5,8,19,21,23/E:(3,4)(5,6)(7,8)(10,11)/rA:29cCCCCNCCNCCCCCCCCCFOCOCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s8s20;d22;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16FN3O3 |
All Atoms: | 45 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.30652 |
Area: | 534.396 |
Solvation: | -6.05338 |
Coulombic: | -55.2213 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 389.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.92 |
LogP (Chemaxon): | 0.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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