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Chemical ID: 7468285
Chemical ID:
7468285
Name [?]:
(4-formylphenyl) 2-(2-bromo-4-chloro-phenoxy)acetate
SMILES [?]:
c1cc(ccc1C=O)OC(=O)COc2ccc(cc2Br)Cl
InChi [?]:
InChI=1/C15H10BrClO4/c16-13-7-11(17)3-6-14(13)20-9-15(19)21-12-4-1-10(8-18)2-5-12/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,5,16,2,4,15,18,7,12,6,17,3,19,14,10,20,21,8,11,13,9/E:(1,2)(4,5)/rA:21nCCCCCCCOOCOCOCCCCCCBrCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s3;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10BrClO4 |
All Atoms: | 31 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.08369 |
Area: | 526.333 |
Solvation: | -5.07463 |
Coulombic: | -33.897 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.05 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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