Chemical ID: 7163544

c1ccc(cc1)Oc2cccc(c2)C[NH+]3CCN(CC3)C(=O)c4ccc(cc4)F
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

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Descriptor Annotations

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