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Chemical ID: 6713269
Chemical ID:
6713269
Name [?]:
1-isopropyl-4-(4-pyridylmethyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
CC(C)[NH+]1CC[NH+](CC1)Cc2ccncc2
InChi [?]:
InChI=1/C13H21N3/c1-12(2)16-9-7-15(8-10-16)11-13-3-5-14-6-4-13/h3-6,12H,7-11H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,12,16,13,15,6,8,5,9,10,2,11,14,7,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCN+CCN+CCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s7;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H23N3+2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -94.6685 |
Area: | 408.942 |
Solvation: | -104.892 |
Coulombic: | 109.225 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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