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Chemical ID: 5858878
Chemical ID:
5858878
Name [?]:
N-[1-[(4-allyloxy-3-bromo-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-2-chloro-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(c(c1)Br)OCC=C)NC(=O)c2ccccc2Cl
InChi [?]:
InChI=1/C22H23BrClN3O3/c1-4-11-30-19-10-9-15(12-17(19)23)13-25-27-22(29)20(14(2)3)26-21(28)16-7-5-6-8-18(16)24/h4-10,12-14,20H,1,11H2,2-3H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:20,1,3,19,26,27,25,28,11,12,18,15,9,2,10,24,14,29,13,4,22,5,16,30,8,21,7,23,6,17/E:(2,3)/rA:30cCCCCCONNCCCCCCCBrOCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s13;s17;s18;d19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrClN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0613 |
Area: | 689.285 |
Solvation: | -5.17084 |
Coulombic: | -51.3948 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.793 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.3 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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