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Chemical ID: 4620371
Chemical ID:
4620371
Name [?]:
1-(3,4-dimethoxyphenyl)-3-phenyl-prop-2-en-1-one
SMILES [?]:
COc1ccc(cc1OC)C(=O)C=Cc2ccccc2
InChi [?]:
InChI=1/C17H16O3/c1-19-16-11-9-14(12-17(16)20-2)15(18)10-8-13-6-4-3-5-7-13/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,17,19,16,20,14,5,13,4,7,15,6,11,3,8,12,2,9/E:(4,5)(6,7)/rA:20nCOCCCCCCOCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.03856 |
Area: | 461.92 |
Solvation: | -5.50945 |
Coulombic: | -23.8081 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 268.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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