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Chemical ID: 4965821
Chemical ID:
4965821
Name [?]:
isopentyl 2-(2,4-dichlorophenoxy)acetate
SMILES [?]:
CC(C)CCOC(=O)COc1ccc(cc1Cl)Cl
InChi [?]:
InChI=1/C13H16Cl2O3/c1-9(2)5-6-17-13(16)8-18-12-4-3-10(14)7-11(12)15/h3-4,7,9H,5-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,13,12,4,5,15,9,2,14,16,11,7,18,17,8,6,10/E:(1,2)/rA:18nCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16Cl2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15463 |
Area: | 504.525 |
Solvation: | -3.45849 |
Coulombic: | -28.3764 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.17 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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