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Chemical ID: 7134693
Chemical ID:
7134693
Name [?]:
[4-[(3-benzyloxy-4-methoxy-phenyl)methyl]-2,3,5,6-tetrahydropyrazin-1-yl]-(2-fluorophenyl)-methanone
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)C[NH+]3CCN(CC3)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C26H27FN2O3/c1-31-24-12-11-21(17-25(24)32-19-20-7-3-2-4-8-20)18-28-13-15-29(16-14-28)26(30)22-9-5-6-10-23(22)27/h2-12,17H,13-16,18-19H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,13,15,28,29,12,16,27,30,5,4,19,23,20,22,7,17,10,11,6,26,31,3,8,24,32,18,21,25,2,9/E:(3,4)(7,8)(13,14)(15,16)/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28FN2O3+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.7429 |
Area: | 675.548 |
Solvation: | -39.6316 |
Coulombic: | -2.90013 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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