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Chemical ID: 4734115
Chemical ID:
4734115
Name [?]:
2-[4-(3-phenylprop-2-enoyl)phenoxy]acetic acid
SMILES [?]:
c1ccc(cc1)C=CC(=O)c2ccc(cc2)OCC(=O)O
InChi [?]:
InChI=1/C17H14O4/c18-16(11-6-13-4-2-1-3-5-13)14-7-9-15(10-8-14)21-12-17(19)20/h1-11H,12H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,12,16,13,15,8,18,4,11,14,9,19,10,20,21,17/E:(2,3)(4,5)(7,8)(9,10)(19,20)/rA:21nCCCCCCCCCOCCCCCCOCCOO/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14O4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.33168 |
Area: | 488.168 |
Solvation: | -4.87251 |
Coulombic: | -44.0111 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 282.291 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.14 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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