Chemical ID: 5851936

CCOc1ccc(cc1)N2C(=O)C3CCCCC3C2=O
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

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