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Chemical ID: 4405951
Chemical ID:
4405951
Name [?]:
1-[4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-3-(4-fluorophenoxy)-propan-2-ol
SMILES [?]:
Cc1ccc(cc1N2CCN(CC2)CC(COc3ccc(cc3)F)O)Cl
InChi [?]:
InChI=1/C20H24ClFN2O2/c1-15-2-3-16(21)12-20(15)24-10-8-23(9-11-24)13-18(25)14-26-19-6-4-17(22)5-7-19/h2-7,12,18,25H,8-11,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,20,22,19,23,10,12,9,13,6,14,16,2,5,21,15,18,7,26,24,11,8,25,17/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCCCCCCCNCCNCCCCCOCCCCCCFOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24ClFN2O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.09872 |
Area: | 600.43 |
Solvation: | -5.91203 |
Coulombic: | -39.2827 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.868 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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