Chemical ID: 7120081

c1cc(cc(c1)F)C[NH+]2CC[NH+](CC2)Cc3cccnc3
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue