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Chemical ID: 4105928
Chemical ID:
4105928
Name [?]:
3-[4-(4-bromophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-pyrrolidine-2,5-dione
SMILES [?]:
c1cc(ccc1C2(CCN(CC2)C3CC(=O)N(C3=O)c4ccc(cc4)F)O)Br
InChi [?]:
InChI=1/C21H20BrFN2O3/c22-15-3-1-14(2-4-15)21(28)9-11-24(12-10-21)18-13-19(26)25(20(18)27)17-7-5-16(23)6-8-17/h1-8,18,28H,9-13H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,22,24,21,25,8,12,9,11,14,6,3,23,20,13,15,18,7,28,26,10,17,16,19,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:28cCCCCCCCCCNCCCCCONCOCCCCCCFOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s15;s13s17;d18;s17;s20;d21;s22;d23;d20s24;s23;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20BrFN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.32014 |
Area: | 576.39 |
Solvation: | -5.0896 |
Coulombic: | -50.559 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 447.298 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.79 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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