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Chemical ID: 7471453
Chemical ID:
7471453
Name [?]:
tetrahydrofuran-2-ylmethyl 4-fluorobenzoate
SMILES [?]:
c1cc(ccc1C(=O)OCC2CCCO2)F
InChi [?]:
InChI=1/C12H13FO3/c13-10-5-3-9(4-6-10)12(14)16-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2
InChi Info:
AuxInfo=1/0/N:13,12,1,5,2,4,14,10,6,3,11,7,16,8,15,9/E:(3,4)(5,6)/rA:16cCCCCCCCOOCCCCCOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s11s14;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13FO3 |
All Atoms: | 29 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.17412 |
Area: | 404.273 |
Solvation: | -3.9327 |
Coulombic: | -31.846 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 224.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.47 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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