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Chemical ID: 6724567
Chemical ID:
6724567
Name [?]:
2-(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)acetonitrile
SMILES [?]:
c1ccc(cc1)C[NH+]2CC[NH+](CC2)CC#N
InChi [?]:
InChI=1/C13H17N3/c14-6-7-15-8-10-16(11-9-15)12-13-4-2-1-3-5-13/h1-5H,7-12H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,14,10,12,9,13,7,4,16,11,8/E:(2,3)(4,5)(8,9)(10,11)/rA:16nCCCCCCCN+CCN+CCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19N3+2 |
All Atoms: | 35 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -98.6147 |
Area: | 412.494 |
Solvation: | -108.927 |
Coulombic: | 116.229 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 217.31 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 0.91 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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