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Chemical ID: 7163544
Chemical ID:
7163544
Name [?]:
(4-fluorophenyl)-[4-[(3-phenoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
c1ccc(cc1)Oc2cccc(c2)C[NH+]3CCN(CC3)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C24H23FN2O2/c25-21-11-9-20(10-12-21)24(28)27-15-13-26(14-16-27)18-19-5-4-8-23(17-19)29-22-6-2-1-3-7-22/h1-12,17H,13-16,18H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,10,11,3,5,9,24,28,25,27,16,20,17,19,13,14,12,23,26,4,8,21,29,15,18,22,7/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCOCCCCCCCN+CCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24FN2O2+ |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.0383 |
Area: | 606.334 |
Solvation: | -35.1966 |
Coulombic: | 1.4385 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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