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Chemical ID: 5513312
Chemical ID:
5513312
Name [?]:
1-(3,4-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-pyrrolidine-2,5-dione
SMILES [?]:
COc1ccc(cc1OC)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F
InChi [?]:
InChI=1/C22H24FN3O4/c1-29-19-8-7-15(13-20(19)30-2)26-21(27)14-18(22(26)28)25-11-9-24(10-12-25)17-6-4-3-5-16(17)23/h3-8,13,18H,9-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,26,28,25,5,4,20,22,19,23,7,14,6,29,24,15,3,8,12,16,30,21,18,11,13,17,2,9/E:(9,10)(11,12)/rA:30cCOCCCCCCOCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s11s15;d16;s15;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24FN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.96565 |
Area: | 611.67 |
Solvation: | -8.32611 |
Coulombic: | -52.8503 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.442 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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