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Chemical ID: 7145443
Chemical ID:
7145443
Name [?]:
2-(2-allyl-4-formyl-6-methoxy-phenoxy)propanoic acid
SMILES [?]:
CC(C(=O)O)Oc1c(cc(cc1OC)C=O)CC=C
InChi [?]:
InChI=1/C14H16O5/c1-4-5-11-6-10(8-15)7-12(18-3)13(11)19-9(2)14(16)17/h4,6-9H,1,5H2,2-3H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:19,1,14,18,17,9,11,15,2,10,8,12,7,3,16,4,5,13,6/E:(16,17)/rA:19cCCCOOOCCCCCCOCCOCCC/rB:s1;s2;d3;s3;s2;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;d15;s8;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16O5 |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.60343 |
Area: | 441.266 |
Solvation: | -5.42823 |
Coulombic: | -50.6728 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.27 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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