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Chemical ID: 6521645
Chemical ID:
6521645
Name [?]:
2-chloro-2-phenyl-1-(4-phenyl-2,3,5,6-tetrahydropyrazin-1-yl)-ethanone
SMILES [?]:
c1ccc(cc1)C(C(=O)N2CC[NH+](CC2)c3ccccc3)Cl
InChi [?]:
InChI=1/C18H19ClN2O/c19-17(15-7-3-1-4-8-15)18(22)21-13-11-20(12-14-21)16-9-5-2-6-10-16/h1-10,17H,11-14H2/p+1
InChi Info:
AuxInfo=1/1/N:1,19,2,6,18,20,3,5,17,21,12,14,11,15,4,16,7,8,22,13,10,9/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:22cCCCCCCCCONCCN+CCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClN2O+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.2316 |
Area: | 512.552 |
Solvation: | -32.0454 |
Coulombic: | 11.446 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 315.817 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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