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Chemical ID: 3966812
Chemical ID:
3966812
Name [?]:
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILES [?]:
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,21,22,13,16,6,7,25,19,11,10,20,9,23,24,17,3,27,26,12,5,8,18,4,2/E:(2,3)(6,7)/rA:27cCOCONCCNCCCNCCCCCOCCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s9;s11;s12;s13;s14;s12s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H25Cl2N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5314 |
Area: | 616.095 |
Solvation: | -3.87099 |
Coulombic: | -48.8407 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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