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Chemical ID: 7123630
Chemical ID:
7123630
Name [?]:
(3-chlorophenyl)-[4-[(3-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
c1cc(cc(c1)F)C[NH+]2CCN(CC2)C(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C18H18ClFN2O/c19-16-5-2-4-15(12-16)18(23)22-9-7-21(8-10-22)13-14-3-1-6-17(20)11-14/h1-6,11-12H,7-10,13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,19,2,18,20,6,10,14,11,13,4,22,8,3,17,21,5,15,23,7,9,12,16/E:(7,8)(9,10)/rA:23nCCCCCCFCN+CCNCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClFN2O+ |
All Atoms: | 42 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.5685 |
Area: | 526.93 |
Solvation: | -34.7417 |
Coulombic: | 10.0693 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 333.807 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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