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Chemical ID: 6474876
Chemical ID:
6474876
Name [?]:
1-[4-[3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]piperazin-1-yl]ethanone
SMILES [?]:
CC(=O)N1CCN(CC1)CC(COc2cc(ccc2Cl)Cl)O
InChi [?]:
InChI=1/C15H20Cl2N2O3/c1-11(20)19-6-4-18(5-7-19)9-13(21)10-22-15-8-12(16)2-3-14(15)17/h2-3,8,13,21H,4-7,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,6,8,5,9,15,10,12,2,16,11,19,14,21,20,7,4,3,22,13/E:(4,5)(6,7)/rA:22cCCONCCNCCCCCOCCCCCCClClO/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s16;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20Cl2N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89662 |
Area: | 559.208 |
Solvation: | -6.08358 |
Coulombic: | -43.2741 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.79 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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