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Chemical ID: 7120781
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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