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Chemical ID: 6623309
Chemical ID:
6623309
Name [?]:
3,5-bis[(2-chlorophenyl)methylene]-1-ethyl-piperidin-4-one
SMILES [?]:
CCN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc3ccccc3Cl)C1
InChi [?]:
InChI=1/C21H19Cl2NO/c1-2-24-13-17(11-15-7-3-5-9-19(15)22)21(25)18(14-24)12-16-8-4-6-10-20(16)23/h3-12H,2,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,20,10,21,8,19,11,22,6,17,4,25,7,18,5,16,12,23,14,13,24,3,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:25nCCNCCCCCCCCCClCOCCCCCCCCClC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s9;d10;d7s11;s12;s5;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s3s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19Cl2NO |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6065 |
Area: | 561.69 |
Solvation: | -2.43572 |
Coulombic: | -18.0809 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 372.287 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.06 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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