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Chemical ID: 7134672
Chemical ID:
7134672
Name [?]:
[4-[(3-benzyloxy-4-methoxy-phenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(3-fluorophenyl)-methanone
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C26H27FN2O3/c1-31-24-11-10-21(16-25(24)32-19-20-6-3-2-4-7-20)18-28-12-14-29(15-13-28)26(30)22-8-5-9-23(27)17-22/h2-11,16-17H,12-15,18-19H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,13,15,28,12,16,27,29,5,4,19,23,20,22,7,31,17,10,11,6,26,30,3,8,24,32,18,21,25,2,9/E:(3,4)(6,7)(12,13)(14,15)/rA:32nCOCCCCCCOCCCCCCCCN+CCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;s19;s20;s21;s18s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28FN2O3+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.1067 |
Area: | 674.682 |
Solvation: | -39.9737 |
Coulombic: | -2.42208 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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