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Chemical ID: 4671342
Chemical ID:
4671342
Name [?]:
3-(phenoxymethyl)benzoic acid
SMILES [?]:
c1ccc(cc1)OCc2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,11,10,12,3,5,14,8,9,13,4,15,16,17,7/E:(2,3)(7,8)(15,16)/rA:17nCCCCCCOCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56919 |
Area: | 422.791 |
Solvation: | -3.00059 |
Coulombic: | -37.478 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.243 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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