Chemical ID: 7200464

c1cc(c[nH+]c1)C[NH+]2CCN(CC2)C(=O)c3cccnc3
Chemical ID:
7200464
Name [?]:
[4-(1H-pyridin-3-ylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-(3-pyridyl)methanone
SMILES [?]:
c1cc(c[nH+]c1)C[NH+]2CCN(CC2)C(=O)c3cccnc3
InChi [?]:
InChI=1/C16H18N4O/c21-16(15-4-2-6-18-12-15)20-9-7-19(8-10-20)13-14-3-1-5-17-11-14/h1-6,11-12H,7-10,13H2/p+2
InChi Info:
AuxInfo=1/1/N:1,18,2,17,6,19,9,13,10,12,4,21,7,3,16,14,5,20,8,11,15/E:(7,8)(9,10)/rA:21nCCCCN+CCN+CCNCCCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s3;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:-89.8039
Area:479.235
Solvation:-101.785
Coulombic:58.7296
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

Name Annotations

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Descriptor Annotations

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