Chemical ID: 6668054

c1ccc(cc1)C=CC(=O)C=Cc2ccc3c(c2)OCO3
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

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Descriptor Annotations

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