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Chemical ID: 6664823
Chemical ID:
6664823
Name [?]:
2-(m-tolylmethylene)indane-1,3-dione
SMILES [?]:
Cc1cccc(c1)C=C2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C17H12O2/c1-11-5-4-6-12(9-11)10-15-16(18)13-7-2-3-8-14(13)17(15)19/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,4,3,5,13,16,7,8,2,6,12,17,9,10,18,11,19/E:(2,3)(7,8)(13,14)(16,17)(18,19)/rA:19nCCCCCCCCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2719 |
Area: | 428.257 |
Solvation: | -2.43453 |
Coulombic: | -18.7331 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 248.276 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.73 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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