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Chemical ID: 4990432
Chemical ID:
4990432
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(2,4-dihydroxyphenyl)-prop-2-en-1-one
SMILES [?]:
c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)OCO2
InChi [?]:
InChI=1/C16H12O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h1-8,17,19H,9H2
InChi Info:
AuxInfo=1/0/N:7,1,13,12,8,2,5,15,20,6,14,11,9,16,3,4,18,10,17,21,19/rA:21nCCCCCCCCCOCCCCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s14;s4;s19;s3s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12O5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.58306 |
Area: | 455.994 |
Solvation: | -5.8168 |
Coulombic: | -55.7131 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 284.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.22 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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