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Chemical ID: 4931534
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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