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Chemical ID: 7039181
Chemical ID:
7039181
Name [?]:
1-(2,5-dimethoxyphenyl)-3-(3-hydroxyphenyl)-prop-2-en-1-one
SMILES [?]:
COc1ccc(c(c1)C(=O)C=Cc2cccc(c2)O)OC
InChi [?]:
InChI=1/C17H16O4/c1-20-14-7-9-17(21-2)15(11-14)16(19)8-6-12-4-3-5-13(18)10-12/h3-11,18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,15,14,16,12,4,11,5,18,8,13,17,3,7,9,6,19,10,2,20/rA:21nCOCCCCCCCOCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O4 |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.21575 |
Area: | 495.799 |
Solvation: | -6.17924 |
Coulombic: | -38.1811 |
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: | 3.27 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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