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Chemical ID: 4726290
Chemical ID:
4726290
Name [?]:
2,5-dimethyl-1-(2,2,4-trimethyl-3H-benzofuran-7-yl)-pyrrole
SMILES [?]:
Cc1ccc(c2c1CC(O2)(C)C)n3c(ccc3C)C
InChi [?]:
InChI=1/C17H21NO/c1-11-6-9-15(18-12(2)7-8-13(18)3)16-14(11)10-17(4,5)19-16/h6-9H,10H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,18,19,11,12,3,16,15,4,8,2,17,14,7,5,6,9,13,10/E:(2,3)(4,5)(7,8)(12,13)/rA:19nCCCCCCCCCOCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6s9;s9;s9;s5;s13;d14;s15;s13d16;s17;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21NO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58815 |
Area: | 441.773 |
Solvation: | -2.45616 |
Coulombic: | -13.0088 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 255.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.24 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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