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Chemical ID: 5892266
Chemical ID:
5892266
Name [?]:
5-(4-bromobenzoyl)amino-2-pyrrolidin-1-yl-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)NC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C22H26BrN3O2/c1-3-15(2)24-22(28)19-14-18(10-11-20(19)26-12-4-5-13-26)25-21(27)16-6-8-17(23)9-7-16/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,4,2,16,17,23,27,24,26,11,12,15,18,9,3,22,25,10,8,13,20,6,28,5,19,14,21,7/E:(4,5)(6,7)(8,9)(12,13)/rA:28cCCCCNCOCCCCCCNCCCCNCOCCCCCCBr/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s14s17;s10;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26BrN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1783 |
Area: | 633.571 |
Solvation: | -3.66099 |
Coulombic: | -49.5369 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.365 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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