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Chemical ID: 5892747
Chemical ID:
5892747
Name [?]:
5-(3,4-dichlorobenzoyl)amino-N-(2-methoxyethyl)-2-pyrrolidin-1-yl-benzamide
SMILES [?]:
COCCNC(=O)c1cc(ccc1N2CCCC2)NC(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H23Cl2N3O3/c1-29-11-8-24-21(28)16-13-15(5-7-19(16)26-9-2-3-10-26)25-20(27)14-4-6-17(22)18(23)12-14/h4-7,12-13H,2-3,8-11H2,1H3,(H,24,28)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,16,17,23,11,24,12,4,15,18,3,27,9,22,10,8,25,26,13,20,6,29,28,5,19,14,21,7,2/E:(2,3)(9,10)/rA:29nCOCCNCOCCCCCCNCCCCNCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s14s17;s10;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23Cl2N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.253 |
Area: | 669.54 |
Solvation: | -5.48555 |
Coulombic: | -56.4013 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 436.331 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.17 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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