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Chemical ID: 7467872
Chemical ID:
7467872
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-[(4-hydroxyphenyl)methyleneamino]acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccc(cc2)O
InChi [?]:
InChI=1/C19H21BrN2O3/c1-19(2,3)14-6-9-17(16(20)10-14)25-12-18(24)22-21-11-13-4-7-15(23)8-5-13/h4-11,23H,12H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,24,6,21,23,7,10,18,13,19,5,22,9,8,14,2,11,17,16,25,15,12/E:(1,2,3)(4,5)(7,8)/rA:25nCCCCCCCCCCBrOCCONNCCCCCCCO/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21BrN2O3 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.48465 |
Area: | 601.765 |
Solvation: | -6.55948 |
Coulombic: | -42.4226 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.286 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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