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Chemical ID: 6836754
Chemical ID:
6836754
Name [?]:
5-(3-fluorophenyl)-4-[hydroxy-(p-tolyl)methylene]-pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(NC(=O)C2=O)c3cccc(c3)F)O
InChi [?]:
InChI=1/C18H14FNO3/c1-10-5-7-11(8-6-10)16(21)14-15(20-18(23)17(14)22)12-3-2-4-13(19)9-12/h2-9,15,21H,1H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,3,7,4,6,21,2,5,16,20,9,10,8,14,12,22,11,23,15,13/E:(5,6)(7,8)/rA:23cCCCCCCCCCCNCOCOCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s10;s16;d17;s18;d19;d16s20;s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14FNO3 |
All Atoms: | 37 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.19045 |
Area: | 461.53 |
Solvation: | -4.34778 |
Coulombic: | -52.5528 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.307 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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