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Chemical ID: 7310689
Chemical ID:
7310689
Name [?]:
1-benzo[1,3]dioxol-5-yl-3-(2-ethoxyphenyl)-prop-2-en-1-one
SMILES [?]:
CCOc1ccccc1C=CC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H16O4/c1-2-20-16-6-4-3-5-13(16)7-9-15(19)14-8-10-17-18(11-14)22-12-21-17/h3-11H,2,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,10,15,11,16,19,21,9,14,12,4,17,18,13,3,22,20/rA:22nCCOCCCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O4 |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95281 |
Area: | 513.487 |
Solvation: | -4.88437 |
Coulombic: | -33.3364 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 296.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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