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Chemical ID: 6706673
Chemical ID:
6706673
Name [?]:
2-[2-(4-fluorophenyl)-5-oxo-1-cyclopentenyl]acetate
SMILES [?]:
c1cc(ccc1C2=C(C(=O)CC2)CC(=O)[O-])F
InChi [?]:
InChI=1/C13H11FO3/c14-9-3-1-8(2-4-9)10-5-6-12(15)11(10)7-13(16)17/h1-4H,5-7H2,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,12,11,13,6,3,7,8,9,14,17,10,15,16/E:(1,2)(3,4)(16,17)/rA:17nCCCCCCCCCOCCCCOO-F/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s9;s7s11;s8;s13;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10FO3- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.9311 |
Area: | 395.461 |
Solvation: | -45.8176 |
Coulombic: | -9.5716 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 233.215 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.75 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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