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Chemical ID: 4418087
Chemical ID:
4418087
Name [?]:
2-(3-acetylphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
CC1CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)C
InChi [?]:
InChI=1/C17H19NO3/c1-10-6-7-14-15(8-10)17(21)18(16(14)20)13-5-3-4-12(9-13)11(2)19/h3-5,9-10,14-15H,6-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,15,16,14,3,4,7,18,2,19,17,13,5,6,11,8,10,20,12,9/rA:21cCCCCCCCCONCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.00581 |
Area: | 460.254 |
Solvation: | -3.50055 |
Coulombic: | -31.7483 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 285.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.47 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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