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Chemical ID: 6520161
Chemical ID:
6520161
Name [?]:
[4-(3-chlorophenyl)-2,3,5,6-tetrahydropyrazin-1-yl]-phenyl-methanone
SMILES [?]:
c1ccc(cc1)C(=O)N2CC[NH+](CC2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C17H17ClN2O/c18-15-7-4-8-16(13-15)19-9-11-20(12-10-19)17(21)14-5-2-1-3-6-14/h1-8,13H,9-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,17,3,5,18,16,11,13,10,14,20,4,19,15,7,21,12,9,8/E:(2,3)(5,6)(9,10)(11,12)/rA:21nCCCCCCCONCCN+CCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClN2O+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.8721 |
Area: | 494.35 |
Solvation: | -32.2309 |
Coulombic: | 12.4163 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.79 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.0 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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