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Chemical ID: 5851936
Chemical ID:
5851936
Name [?]:
2-(4-ethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
CCOc1ccc(cc1)N2C(=O)C3CCCCC3C2=O
InChi [?]:
InChI=1/C16H19NO3/c1-2-20-12-9-7-11(8-10-12)17-15(18)13-5-3-4-6-14(13)16(17)19/h7-10,13-14H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,16,14,17,6,8,5,9,7,4,13,18,11,19,10,12,20,3/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(18,19)/rA:20cCCOCCCCCCNCOCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s10s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.93113 |
Area: | 448.669 |
Solvation: | -3.28561 |
Coulombic: | -31.7934 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 273.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.46 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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