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Chemical ID: 7119466
Chemical ID:
7119466
Name [?]:
1-[(4-chlorophenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1cc(ccc1C[NH+]2CC[NH2+]CC2)Cl
InChi [?]:
InChI=1/C11H15ClN2/c12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2/p+2
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,12,9,13,7,6,3,14,11,8/E:(1,2)(3,4)(5,6)(7,8)/rA:14nCCCCCCCN+CCN+CCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17ClN2+2 |
All Atoms: | 31 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -102.187 |
Area: | 383.96 |
Solvation: | -111.786 |
Coulombic: | 120.567 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 212.719 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 1.8 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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