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Chemical ID: 4171568
Chemical ID:
4171568
Name [?]:
1-[(3-bromophenyl)methyl]-4-phenyl-piperazine
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)Cc3cccc(c3)Br
InChi [?]:
InChI=1/C17H19BrN2/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,15,17,3,5,9,11,8,12,19,13,14,18,4,20,10,7/E:(2,3)(7,8)(9,10)(11,12)/rA:20nCCCCCCNCCNCCCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19BrN2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0947 |
Area: | 480.597 |
Solvation: | -1.92021 |
Coulombic: | -14.0007 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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