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Chemical ID: 4146400
Chemical ID:
4146400
Name [?]:
(4-isopropylphenyl) 2-(4-chlorophenoxy)acetate
SMILES [?]:
CC(C)c1ccc(cc1)OC(=O)COc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H17ClO3/c1-12(2)13-3-7-16(8-4-13)21-17(19)11-20-15-9-5-14(18)6-10-15/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,5,9,17,19,6,8,16,20,13,2,4,18,15,7,11,21,12,14,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCCCOCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82471 |
Area: | 527.586 |
Solvation: | -3.36494 |
Coulombic: | -28.8285 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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