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Chemical ID: 5192862
Chemical ID:
5192862
Name [?]:
3-(3-phenoxypropoxy)benzoic acid
SMILES [?]:
c1ccc(cc1)OCCCOc2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C16H16O4/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,9,15,3,5,13,8,10,17,16,4,12,18,19,20,7,11/E:(2,3)(7,8)(17,18)/rA:20nCCCCCCOCCCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16O4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95659 |
Area: | 496.134 |
Solvation: | -4.44677 |
Coulombic: | -43.6569 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.64 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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