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Chemical ID: 6318884
Chemical ID:
6318884
Name [?]:
(1-methyl-2-oxo-2-phenyl-ethyl) 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILES [?]:
CC(C(=O)c1ccccc1)OC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O
InChi [?]:
InChI=1/C24H21NO5/c1-15(21(26)16-8-3-2-4-9-16)30-24(29)17-10-7-11-18(14-17)25-22(27)19-12-5-6-13-20(19)23(25)28/h2-11,14-15,19-20H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,7,9,25,26,16,6,10,15,17,24,27,19,2,5,14,18,23,28,3,21,29,12,20,4,22,30,13,11/E:(3,4)(5,6)(8,9)(12,13)(19,20)(22,23)(27,28)/rA:30cCCCOCCCCCCOCOCCCCCCNCOCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s2;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;s24;d25;s26;s23s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.0812 |
Area: | 618.334 |
Solvation: | -4.37719 |
Coulombic: | -54.5135 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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