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Chemical ID: 5182502
Chemical ID:
5182502
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-5-(3-pyridyl)-1,5-dihydropyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)NC2c3cccnc3)O
InChi [?]:
InChI=1/C18H16N2O4/c1-2-24-13-7-5-11(6-8-13)16(21)14-15(20-18(23)17(14)22)12-4-3-9-19-10-12/h3-10,15,22H,2H2,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,6,8,5,9,21,23,7,18,4,12,17,10,13,14,22,16,11,24,15,3/E:(5,6)(7,8)/rA:24cCCOCCCCCCCOCCCONCCCCCNCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.49795 |
Area: | 525.861 |
Solvation: | -5.64856 |
Coulombic: | -57.8516 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 324.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.14 |
LogP (Chemaxon): | 0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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