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Chemical ID: 7468140
Chemical ID:
7468140
Name [?]:
2-(2-bromo-4-tert-butyl-phenoxy)-N-tetralin-1-ylideneamino-acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=C2CCCc3c2cccc3
InChi [?]:
InChI=1/C22H25BrN2O2/c1-22(2,3)16-11-12-20(18(23)13-16)27-14-21(26)25-24-19-10-6-8-15-7-4-5-9-17(15)19/h4-5,7,9,11-13H,6,8,10,14H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,25,20,27,21,24,19,6,7,10,13,22,5,23,9,18,8,14,2,11,17,16,15,12/E:(1,2,3)/rA:27nCCCCCCCCCCBrOCCONNCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;s20;s21;s18s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25BrN2O2 |
All Atoms: | 52 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91621 |
Area: | 619.14 |
Solvation: | -5.56228 |
Coulombic: | -27.4601 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.68 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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