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Chemical ID: 7469112
Chemical ID:
7469112
Name [?]:
(1-formyl-2-naphthyl) 2-(2,4-dibromo-6-methyl-phenoxy)acetate
SMILES [?]:
Cc1cc(cc(c1OCC(=O)Oc2ccc3ccccc3c2C=O)Br)Br
InChi [?]:
InChI=1/C20H14Br2O4/c1-12-8-14(21)9-17(22)20(12)25-11-19(24)26-18-7-6-13-4-2-3-5-15(13)16(18)10-23/h2-10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,17,20,15,14,3,5,23,9,2,16,4,21,22,6,13,10,7,26,25,24,11,8,12/rA:26nCCCCCCCOCCOOCCCCCCCCCCCOBrBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;d14;s15;s16;d17;s18;d19;d16s20;d13s21;s22;d23;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H14Br2O4 |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0911 |
Area: | 581.104 |
Solvation: | -4.43646 |
Coulombic: | -35.1586 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.131 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.72 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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