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Chemical ID: 7123569
Chemical ID:
7123569
Name [?]:
1-[(3-bromophenyl)methyl]-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1cc(cc(c1)Br)C[NH+]2CC[NH2+]CC2
InChi [?]:
InChI=1/C11H15BrN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,6,11,13,10,14,4,8,3,5,7,12,9/E:(4,5)(6,7)/rA:14nCCCCCCBrCN+CCN+CC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17BrN2+2 |
All Atoms: | 31 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -101.685 |
Area: | 379.18 |
Solvation: | -111.164 |
Coulombic: | 120.347 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 257.17 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 2 |
XLogP: | 1.97 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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