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Chemical ID: 6458728
Chemical ID:
6458728
Name [?]:
2-(4-ethylphenyl)indane-1,3-dione
SMILES [?]:
CCc1ccc(cc1)C2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C17H14O2/c1-2-11-7-9-12(10-8-11)15-16(18)13-5-3-4-6-14(13)17(15)19/h3-10,15H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,13,16,4,8,5,7,3,6,12,17,9,10,18,11,19/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(18,19)/rA:19nCCCCCCCCCCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.31202 |
Area: | 440.799 |
Solvation: | -2.70795 |
Coulombic: | -17.5655 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 250.292 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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