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Chemical ID: 7100456
Chemical ID:
7100456
Name [?]:
3-(2-propoxyphenyl)prop-2-enoic acid
SMILES [?]:
CCCOc1ccccc1C=CC(=O)O
InChi [?]:
InChI=1/C12H14O3/c1-2-9-15-11-6-4-3-5-10(11)7-8-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,8,7,9,6,11,12,3,10,5,13,14,15,4/E:(13,14)/rA:15nCCCOCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14O3 |
All Atoms: | 29 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41353 |
Area: | 411.221 |
Solvation: | -2.86699 |
Coulombic: | -36.0553 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 206.238 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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