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Chemical ID: 6331826
Chemical ID:
6331826
Name [?]:
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenoxy-ethanone
SMILES [?]:
c1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN2O4/c21-16-6-8-18(9-7-16)27-15-20(25)23-12-10-22(11-13-23)19(24)14-26-17-4-2-1-3-5-17/h1-9H,10-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,23,25,22,26,12,16,13,15,8,19,24,4,21,9,17,27,11,14,10,18,7,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCOCCONCCNCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43926 |
Area: | 624.601 |
Solvation: | -7.17576 |
Coulombic: | -47.8258 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 388.845 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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