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Chemical ID: 7966759
Chemical ID:
7966759
Name [?]:
3,4-bis(p-tolyl)-5H-furan-2-one
SMILES [?]:
Cc1ccc(cc1)C2=C(C(=O)OC2)c3ccc(cc3)C
InChi [?]:
InChI=1/C18H16O2/c1-12-3-7-14(8-4-12)16-11-20-18(19)17(16)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,7,16,18,4,6,15,19,13,2,17,5,14,8,9,10,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:20nCCCCCCCCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;s8s12;s9;s14;d15;s16;d17;d14s18;s17;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6857,-1.2028;.0248,-2.064,-1.2193;.0406,-2.7742,-.0132;.0368,-2.0771,1.2006;.0229,-.6987,1.1992;.0605,-4.243,-.0213;1.0605,-5.0467,.4354;.6732,-6.4475,.2392;1.3534,-7.4074,.5452;-.5445,-6.5156,-.3287;-1.0275,-5.159,-.532;2.3332,-4.5814,1.0334;3.2466,-3.8614,.2634;4.4305,-3.4307,.8262;4.7126,-3.7121,2.1511;3.8108,-4.4263,2.9197;2.6206,-4.8566,2.3703;6.0078,-3.2392,2.7594;
Chemical Details
Atom Count
Formula: | C12H13NO3 |
All Atoms: | 36 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95654 |
Area: | 460.884 |
Solvation: | -2.56557 |
Coulombic: | -21.8674 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.57 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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