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Chemical ID: 4085490
Chemical ID:
4085490
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-phenyl-prop-2-en-1-one
SMILES [?]:
c1ccc(cc1)C(=O)C=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C16H12O3/c17-14(13-4-2-1-3-5-13)8-6-12-7-9-15-16(10-12)19-11-18-15/h1-10H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,12,9,13,16,18,11,4,7,14,15,8,19,17/E:(2,3)(4,5)/rA:19nCCCCCCCOCCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.11209 |
Area: | 429.051 |
Solvation: | -3.61418 |
Coulombic: | -26.8343 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.265 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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