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Chemical ID: 7383831
Chemical ID:
7383831
Name [?]:
3-[2-(3,4-dimethylphenyl)-2-oxo-ethyl]-3H-isobenzofuran-1-one
SMILES [?]:
Cc1ccc(cc1C)C(=O)CC2c3ccccc3C(=O)O2
InChi [?]:
InChI=1/C18H16O3/c1-11-7-8-13(9-12(11)2)16(19)10-17-14-5-3-4-6-15(14)18(20)21-17/h3-9,17H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,15,16,14,17,3,4,6,11,2,7,5,13,18,9,12,19,10,20,21/rA:21cCCCCCCCCCOCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;d19;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O3 |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.07054 |
Area: | 481.086 |
Solvation: | -3.95661 |
Coulombic: | -27.8378 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 280.318 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.11 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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