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Chemical ID: 4173019
Chemical ID:
4173019
Name [?]:
2-azocan-1-yl-N-[(3-bromo-4-hydroxy-5-methoxy-phenyl)methyleneamino]acetamide
SMILES [?]:
COc1cc(cc(c1O)Br)C=NNC(=O)CN2CCCCCCC2
InChi [?]:
InChI=1/C17H24BrN3O3/c1-24-15-10-13(9-14(18)17(15)23)11-19-20-16(22)12-21-7-5-3-2-4-6-8-21/h9-11,23H,2-8,12H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,18,24,6,4,11,16,5,7,3,14,8,10,12,13,17,15,9,2/E:(3,4)(5,6)(7,8)/rA:24nCOCCCCCCOBrCNNCOCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;w11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;s22;s17s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24BrN3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.44996 |
Area: | 553.315 |
Solvation: | -6.3829 |
Coulombic: | -45.4547 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 398.295 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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