Chemical ID: 4931534

c1ccc(cc1)CCOC(=O)C=Cc2cc(c(c(c2)O)O)O
Chemical ID:
4931534
Name [?]:
phenethyl 3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILES [?]:
c1ccc(cc1)CCOC(=O)C=Cc2cc(c(c(c2)O)O)O
InChi [?]:
InChI=1/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,12,7,8,15,19,4,14,16,18,10,17,22,20,11,21,9/E:(2,3)(4,5)(10,11)(14,15)(18,19)/rA:22nCCCCCCCCOCOCCCCCCCCOOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16O5
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:7.40625
Area:511.159
Solvation:-5.37271
Coulombic:-68.8235
Bond Count [?]
All:23
Single:15
Double:8
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:300.306
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.52
LogP (Chemaxon):3.36

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Descriptor Annotations

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