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Chemical ID: 7118815
Chemical ID:
7118815
Name [?]:
(4-benzyl-2,3,5,6-tetrahydropyrazin-1-yl)-(3-methylbenzofuran-2-yl)-methanone
SMILES [?]:
Cc1c2ccccc2oc1C(=O)N3CC[NH+](CC3)Cc4ccccc4
InChi [?]:
InChI=1/C21H22N2O2/c1-16-18-9-5-6-10-19(18)25-20(16)21(24)23-13-11-22(12-14-23)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,22,24,5,6,21,25,4,7,15,17,14,18,19,2,20,3,8,10,11,16,13,12,9/E:(3,4)(7,8)(11,12)(13,14)/rA:25nCCCCCCCCOCCONCCN+CCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N2O2+ |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.9453 |
Area: | 539.0 |
Solvation: | -30.4203 |
Coulombic: | -0.307345 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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