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Chemical ID: 5789701
Chemical ID:
5789701
Name [?]:
3-(2,4-dimethoxyphenyl)-1-(2-hydroxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(c(c1)OC)C=CC(=O)c2ccccc2O
InChi [?]:
InChI=1/C17H16O4/c1-20-13-9-7-12(17(11-13)21-2)8-10-16(19)14-5-3-4-6-15(14)18/h3-11,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,18,16,19,5,11,4,12,8,6,3,15,20,13,7,21,14,2,9/rA:21nCOCCCCCCOCCCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.32822 |
Area: | 472.232 |
Solvation: | -5.47757 |
Coulombic: | -39.3827 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 284.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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