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Chemical ID: 4336638
Chemical ID:
4336638
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(4-fluorophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)F
InChi [?]:
InChI=1/C16H11FO3/c17-13-5-3-12(4-6-13)14(18)7-1-11-2-8-15-16(9-11)20-10-19-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:10,12,1,5,2,4,9,13,16,18,11,6,3,7,14,15,20,8,19,17/E:(3,4)(5,6)/rA:20nCCCCCCCOCCCCCCCCOCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11FO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.34461 |
Area: | 436.541 |
Solvation: | -4.56891 |
Coulombic: | -29.4612 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 270.255 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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