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Chemical ID: 4567414
Chemical ID:
4567414
Name [?]:
7-(3-methylbut-2-enoxy)-3-phenyl-chromen-4-one
SMILES [?]:
CC(=CCOc1ccc2c(c1)occ(c2=O)c3ccccc3)C
InChi [?]:
InChI=1/C20H18O3/c1-14(2)10-11-22-16-8-9-17-19(12-16)23-13-18(20(17)21)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,20,19,21,18,22,7,8,3,4,11,13,2,17,6,9,14,10,15,16,5,12/E:(1,2)(4,5)(6,7)/rA:23nCCCCOCCCCCCOCCCOCCCCCCC/rB:s1;d2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s9s14;d15;s14;s17;d18;s19;d20;d17s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81724 |
Area: | 524.686 |
Solvation: | -3.29992 |
Coulombic: | -26.0801 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.355 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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