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Chemical ID: 6697579
Chemical ID:
6697579
Name [?]:
(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)-(2-fluorophenyl)-methanone
SMILES [?]:
c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C18H19FN2O/c19-17-9-5-4-8-16(17)18(22)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,18,19,3,5,17,20,9,13,10,12,7,4,16,21,14,22,8,11,15/E:(2,3)(6,7)(10,11)(12,13)/rA:22nCCCCCCCN+CCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20FN2O+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9951 |
Area: | 487.661 |
Solvation: | -33.1866 |
Coulombic: | 8.18483 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.363 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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