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Chemical ID: 6520306
Chemical ID:
6520306
Name [?]:
1-(4-benzhydryl-2,3,5,6-tetrahydropyrazin-1-yl)-2-chloro-ethanone
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)C(=O)CCl
InChi [?]:
InChI=1/C19H21ClN2O/c20-15-18(23)21-11-13-22(14-12-21)19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19H,11-15H2/p+1
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,3,5,9,13,16,18,15,19,22,4,8,20,7,23,17,14,21/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)/rA:23nCCCCCCCCCCCCCN+CCNCCCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClN2O+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.3467 |
Area: | 530.685 |
Solvation: | -31.6138 |
Coulombic: | 12.7367 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.844 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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