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Chemical ID: 7116959
Chemical ID:
7116959
Name [?]:
3-[4-(4-methylphenoxy)phenyl]prop-2-enoic acid
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2)C=CC(=O)O
InChi [?]:
InChI=1/C16H14O3/c1-12-2-7-14(8-3-12)19-15-9-4-13(5-10-15)6-11-16(17)18/h2-11H,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,7,11,13,15,4,6,10,14,16,2,12,5,9,17,18,19,8/E:(2,3)(4,5)(7,8)(9,10)(17,18)/rA:19nCCCCCCCOCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14O3 |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.77077 |
Area: | 458.499 |
Solvation: | -2.6917 |
Coulombic: | -36.7224 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 254.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.83 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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