Chemical ID: 7120781

c1c[nH+]ccc1C[NH+]2CCN(CC2)C(=O)c3ccncc3
Chemical ID:
7120781
Name [?]:
[4-(1H-pyridin-4-ylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-(4-pyridyl)methanone
SMILES [?]:
c1c[nH+]ccc1C[NH+]2CCN(CC2)C(=O)c3ccncc3
InChi [?]:
InChI=1/C16H18N4O/c21-16(15-3-7-18-8-4-15)20-11-9-19(10-12-20)13-14-1-5-17-6-2-14/h1-8H,9-13H2/p+2
InChi Info:
AuxInfo=1/1/N:1,5,17,21,2,4,18,20,9,13,10,12,7,6,16,14,3,19,8,11,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:21nCCN+CCCCN+CCNCCCOCCCNCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N4O+2
All Atoms:41
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:-87.656
Area:479.483
Solvation:-99.643
Coulombic:55.68
Bond Count [?]
All:23
Single:16
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:284.356
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:0.42
LogP (Chemaxon):0.14

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Descriptor Annotations

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