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Chemical ID: 4261543
Chemical ID:
4261543
Name [?]:
2-(p-tolyl)indane-1,3-dione
SMILES [?]:
Cc1ccc(cc1)C2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C16H12O2/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,15,3,7,4,6,2,5,11,16,8,9,17,10,18/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(17,18)/rA:18nCCCCCCCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;d17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.64825 |
Area: | 415.414 |
Solvation: | -2.73711 |
Coulombic: | -17.2082 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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