Chemical ID: 6724567

c1ccc(cc1)C[NH+]2CC[NH+](CC2)CC#N
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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