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Chemical ID: 7467869
Chemical ID:
7467869
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(4-methoxyphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)OC
InChi [?]:
InChI=1/C20H23BrN2O3/c1-20(2,3)15-7-10-18(17(21)11-15)26-13-19(24)23-22-12-14-5-8-16(25-4)9-6-14/h5-12H,13H2,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,20,24,6,21,23,7,10,18,13,19,5,22,9,8,14,2,11,17,16,15,25,12/E:(1,2,3)(5,6)(8,9)/rA:26nCCCCCCCCCCBrOCCONNCCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23BrN2O3 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48189 |
Area: | 622.893 |
Solvation: | -7.09043 |
Coulombic: | -33.5391 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.21 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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