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Chemical ID: 6556444
Chemical ID:
6556444
Name [?]:
2-(4-bromophenyl)-2-[4-[(4-bromophenyl)-cyano-methyl]piperazin-1-yl]-acetonitrile
SMILES [?]:
c1cc(ccc1C(C#N)N2CCN(CC2)C(C#N)c3ccc(cc3)Br)Br
InChi [?]:
InChI=1/C20H18Br2N4/c21-17-5-1-15(2-6-17)19(13-23)25-9-11-26(12-10-25)20(14-24)16-3-7-18(22)8-4-16/h1-8,19-20H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,5,20,24,2,4,21,23,11,15,12,14,8,17,6,19,3,22,7,16,26,25,9,18,10,13/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:26cCCCCCCCCNNCCNCCCCNCCCCCCBrBr/rB:s1;d2;s3;d4;d1s5;s6;s7;t8;s7;s10;s11;s12;s13;s10s14;s13;s16;t17;s16;s19;d20;s21;d22;d19s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Br2N4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.353 |
Area: | 606.615 |
Solvation: | -2.81236 |
Coulombic: | -20.1639 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 474.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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