Chemical ID: 7132743

COc1cc(cc(c1OC)OC)C[NH+]2CCN(CC2)C(=O)c3cccc(c3)F
Chemical ID:
7132743
Name [?]:
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
COc1cc(cc(c1OC)OC)C[NH+]2CCN(CC2)C(=O)c3cccc(c3)F
InChi [?]:
InChI=1/C21H25FN2O4/c1-26-18-11-15(12-19(27-2)20(18)28-3)14-23-7-9-24(10-8-23)21(25)16-5-4-6-17(22)13-16/h4-6,11-13H,7-10,14H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,10,24,23,25,15,19,16,18,4,6,27,13,5,22,26,3,7,8,20,28,14,17,21,2,11,9/E:(1,2)(7,8)(9,10)(11,12)(18,19)(26,27)/rA:28nCOCCCCCCOCOCCN+CCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26FN2O4+
All Atoms:54
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:-27.5023
Area:595.033
Solvation:-42.3781
Coulombic:-5.63335
Bond Count [?]
All:30
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:389.441
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.43
LogP (Chemaxon):2.15

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Descriptor Annotations

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