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Chemical ID: 7120081
Chemical ID:
7120081
Name [?]:
1-[(3-fluorophenyl)methyl]-4-(3-pyridylmethyl)-2,3,5,6-tetrahydropyrazine
SMILES [?]:
c1cc(cc(c1)F)C[NH+]2CC[NH+](CC2)Cc3cccnc3
InChi [?]:
InChI=1/C17H20FN3/c18-17-5-1-3-15(11-17)13-20-7-9-21(10-8-20)14-16-4-2-6-19-12-16/h1-6,11-12H,7-10,13-14H2/p+2
InChi Info:
AuxInfo=1/1/N:1,18,2,17,6,19,10,14,11,13,4,21,8,15,3,16,5,7,20,9,12/E:(7,8)(9,10)/rA:21nCCCCCCFCN+CCN+CCCCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s9s13;s12;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22FN3+2 |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -96.8666 |
Area: | 482.234 |
Solvation: | -108.922 |
Coulombic: | 108.303 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 287.375 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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