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Chemical ID: 7200464
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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Experimental Annotations
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Descriptor Annotations
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