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Chemical ID: 6623316
Chemical ID:
6623316
Name [?]:
3,5-bis[(3,4-dichlorophenyl)methylene]-1-ethyl-piperidin-4-one
SMILES [?]:
CCN1CC(=Cc2ccc(c(c2)Cl)Cl)C(=O)C(=Cc3ccc(c(c3)Cl)Cl)C1
InChi [?]:
InChI=1/C21H17Cl4NO/c1-2-26-11-15(7-13-3-5-17(22)19(24)9-13)21(27)16(12-26)8-14-4-6-18(23)20(25)10-14/h3-10H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,20,9,21,6,18,12,24,4,27,7,19,5,17,10,22,11,23,15,14,26,13,25,3,16/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:27nCCNCCCCCCCCCClClCOCCCCCCCCClClC/rB:s1;s2;s3;s4;w5;s6;s7;d8;s9;d10;d7s11;s11;s10;s5;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s23;s22;s3s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17Cl4NO |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1737 |
Area: | 631.901 |
Solvation: | -2.62382 |
Coulombic: | -17.8263 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 441.177 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.31 |
LogP (Chemaxon): | 6.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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