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Chemical ID: 6668054
Chemical ID:
6668054
Name [?]:
1-benzo[1,3]dioxol-5-yl-5-phenyl-penta-1,4-dien-3-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H14O3/c19-16(9-6-14-4-2-1-3-5-14)10-7-15-8-11-17-18(12-15)21-13-20-17/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,7,12,14,8,11,15,18,20,4,13,9,16,17,10,21,19/E:(2,3)(4,5)/rA:21nCCCCCCCCCOCCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.4256 |
Area: | 454.516 |
Solvation: | -3.93731 |
Coulombic: | -26.4008 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.302 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.88 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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