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Chemical ID: 4540760
Chemical ID:
4540760
Name [?]:
[2-(4-chlorophenyl)-2-oxo-ethyl] 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILES [?]:
CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)OCC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H20ClNO5/c1-14-5-10-19-20(11-14)23(29)26(22(19)28)18-4-2-3-16(12-18)24(30)31-13-21(27)15-6-8-17(25)9-7-15/h2-9,12,19-20H,10-11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,3,26,30,27,29,4,7,18,22,2,25,17,28,13,5,6,23,11,8,19,31,10,24,12,9,20,21/E:(6,7)(8,9)/rA:31cCCCCCCCCONCOCCCCCCCOOCCOCCCCCCCl/rB:s1;d2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20ClNO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7103 |
Area: | 660.119 |
Solvation: | -4.79266 |
Coulombic: | -53.2578 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 437.872 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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