Chemical ID: 4990432

c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)OCO2
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

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Experimental Annotations

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Descriptor Annotations

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