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Chemical ID: 5016298
Chemical ID:
5016298
Name [?]:
6-(2-chlorophenoxy)-6-oxo-hexanoic acid
SMILES [?]:
c1ccc(c(c1)OC(=O)CCCCC(=O)O)Cl
InChi [?]:
InChI=1/C12H13ClO4/c13-9-5-1-2-6-10(9)17-12(16)8-4-3-7-11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,1,12,11,3,6,13,10,4,5,14,8,17,15,16,9,7/E:(14,15)/rA:17nCCCCCCOCOCCCCCOOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13ClO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81253 |
Area: | 459.048 |
Solvation: | -2.66366 |
Coulombic: | -45.3601 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 256.682 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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