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Chemical ID: 7208691
Chemical ID:
7208691
Name [?]:
(2-fluorophenyl)-[4-[(1-methylpyrrol-2-yl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
Cn1cccc1C[NH+]2CCN(CC2)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C17H20FN3O/c1-19-8-4-5-14(19)13-20-9-11-21(12-10-20)17(22)15-6-2-3-7-16(15)18/h2-8H,9-13H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,19,4,5,17,20,3,9,13,10,12,7,6,16,21,14,22,2,8,11,15/E:(9,10)(11,12)/rA:22nCNCCCCCN+CCNCCCOCCCCCCF/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21FN3O+ |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.0004 |
Area: | 481.073 |
Solvation: | -33.0272 |
Coulombic: | 3.97896 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.19 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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