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Chemical ID: 4208509
Chemical ID:
4208509
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(4-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)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/h1-12,19,28H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,18,22,19,21,25,29,6,26,28,4,7,3,24,17,20,10,9,15,11,12,23,27,5,8,16,14,13/E:(3,4)(5,6)(7,8)(10,11)/rA:29cCCCCNCCNCCCCOOCOCCCCCCFCCCNCC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16FN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.5246 |
Area: | 548.341 |
Solvation: | -6.18393 |
Coulombic: | -54.5891 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.57 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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