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Chemical ID: 4171485
Chemical ID:
4171485
Name [?]:
1-(4-chlorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine
SMILES [?]:
COc1ccc(cc1)CN2CCN(CC2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H21ClN2O/c1-22-18-8-2-15(3-9-18)14-20-10-12-21(13-11-20)17-6-4-16(19)5-7-17/h2-9H,10-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,18,20,17,21,4,8,11,15,12,14,9,6,19,16,3,22,10,13,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:22nCOCCCCCCCNCCNCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN2O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73643 |
Area: | 523.245 |
Solvation: | -3.34471 |
Coulombic: | -20.4126 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.825 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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