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Chemical ID: 6831726
Chemical ID:
6831726
Name [?]:
(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)-(4-fluorophenyl)-methanone
SMILES [?]:
CC[NH+]1CCN(CC1)C(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C13H17FN2O/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,12,16,13,15,4,8,5,7,11,14,9,17,3,6,10/E:(3,4)(5,6)(7,8)(9,10)/rA:17nCCN+CCNCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18FN2O+ |
All Atoms: | 35 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.6477 |
Area: | 408.654 |
Solvation: | -33.864 |
Coulombic: | 10.1452 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 237.293 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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