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Chemical ID: 7134373
Chemical ID:
7134373
Name [?]:
(2,3-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-methanone
SMILES [?]:
COc1cccc(c1OC)C(=O)N2CC[NH+](CC2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C20H23FN2O3/c1-25-18-5-3-4-17(19(18)26-2)20(24)23-12-10-22(11-13-23)14-15-6-8-16(21)9-7-15/h3-9H,10-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,5,6,4,21,25,22,24,15,17,14,18,19,20,23,7,3,8,11,26,16,13,12,2,9/E:(6,7)(8,9)(10,11)(12,13)/rA:26nCOCCCCCCOCCONCCN+CCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24FN2O3+ |
All Atoms: | 50 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -24.8547 |
Area: | 550.413 |
Solvation: | -38.615 |
Coulombic: | -1.9766 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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