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Chemical ID: 6754484
Chemical ID:
6754484
Name [?]:
5-(3-fluorophenyl)-3-hydroxy-4-(4-methylbenzoyl)-1-(1H-pyridin-5-ylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)F)Cc4ccc[nH+]c4)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/h2-13,21,29H,14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,26,25,17,19,3,7,4,6,27,21,29,23,2,24,5,16,20,10,15,8,11,12,22,28,14,9,30,13/E:(7,8)(9,10)/rA:30cCCCCCCCCOCCCONCCCCCCCFCCCCCN+CO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;d25;s26;d27;d24s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20FN2O3+ |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.2024 |
Area: | 572.468 |
Solvation: | -38.5141 |
Coulombic: | -36.6045 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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