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Chemical ID: 4732691
Chemical ID:
4732691
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(2-hydroxyphenyl)-prop-2-en-1-one
SMILES [?]:
c1ccc(c(c1)C(=O)C=Cc2ccc3c(c2)OCO3)O
InChi [?]:
InChI=1/C16H12O4/c17-13-4-2-1-3-12(13)14(18)7-5-11-6-8-15-16(9-11)20-10-19-15/h1-9,17H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,10,12,9,13,16,18,11,5,4,7,14,15,20,8,19,17/rA:20nCCCCCCCOCCCCCCCCOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.17208 |
Area: | 438.358 |
Solvation: | -4.78687 |
Coulombic: | -41.1894 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 268.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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