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Chemical ID: 7039173
Chemical ID:
7039173
Name [?]:
3-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-prop-2-en-1-one
SMILES [?]:
COc1cc(ccc1O)C=CC(=O)c2ccccc2
InChi [?]:
InChI=1/C16H14O3/c1-19-16-11-12(8-10-15(16)18)7-9-14(17)13-5-3-2-4-6-13/h2-11,18H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,10,6,11,7,4,5,14,12,8,3,13,9,2/E:(3,4)(5,6)/rA:19nCOCCCCCCOCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O3 |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.12048 |
Area: | 462.586 |
Solvation: | -4.44417 |
Coulombic: | -33.9807 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 254.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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