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Chemical ID: 7285660
Chemical ID:
7285660
Name [?]:
2-(2-furylmethyl)-5-(4-phenylpiperazin-1-yl)carbonyl-isoindoline-1,3-dione
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)C(=O)N(C4=O)Cc5ccco5
InChi [?]:
InChI=1/C24H21N3O4/c28-22(26-12-10-25(11-13-26)18-5-2-1-3-6-18)17-8-9-20-21(15-17)24(30)27(23(20)29)16-19-7-4-14-31-19/h1-9,14-15H,10-13,16H2
InChi Info:
AuxInfo=1/0/N:1,2,6,29,3,5,28,16,17,8,12,9,11,30,20,26,15,4,27,18,19,13,24,21,7,10,23,14,25,22,31/E:(2,3)(5,6)(10,11)(12,13)/rA:31nCCCCCCNCCNCCCOCCCCCCCONCOCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18s23;d24;s23;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O4 |
All Atoms: | 52 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2633 |
Area: | 629.267 |
Solvation: | -5.46836 |
Coulombic: | -56.2392 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.441 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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