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Chemical ID: 7122159
Chemical ID:
7122159
Name [?]:
(4-cyclopentyl-2,3,5,6-tetrahydropyrazin-1-yl)-(3-methoxyphenyl)-methanone
SMILES [?]:
COc1cccc(c1)C(=O)N2CC[NH+](CC2)C3CCCC3
InChi [?]:
InChI=1/C17H24N2O2/c1-21-16-8-4-5-14(13-16)17(20)19-11-9-18(10-12-19)15-6-2-3-7-15/h4-5,8,13,15H,2-3,6-7,9-12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,20,5,6,18,21,4,13,15,12,16,8,7,17,3,9,14,11,10,2/E:(2,3)(6,7)(9,10)(11,12)/rA:21nCOCCCCCCCONCCN+CCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N2O2+ |
All Atoms: | 46 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.3756 |
Area: | 485.807 |
Solvation: | -31.5208 |
Coulombic: | 4.25256 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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