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Chemical ID: 6708303
Chemical ID:
6708303
Name [?]:
(3-chlorophenyl)-[4-[(4-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C18H18ClFN2O/c19-16-3-1-2-15(12-16)18(23)22-10-8-21(9-11-22)13-14-4-6-17(20)7-5-14/h1-7,12H,8-11,13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,18,22,19,21,12,14,11,15,4,16,17,3,5,20,8,7,23,13,10,9/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCCCCCClCONCCN+CCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClFN2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.9181 |
Area: | 522.57 |
Solvation: | -34.9824 |
Coulombic: | 10.0912 |
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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