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Chemical ID: 6623308
Chemical ID:
6623308
Name [?]:
3,5-bis[(3,4-dichlorophenyl)methylene]-1-methyl-piperidin-4-one
SMILES [?]:
CN1CC(=Cc2ccc(c(c2)Cl)Cl)C(=O)C(=Cc3ccc(c(c3)Cl)Cl)C1
InChi [?]:
InChI=1/C20H15Cl4NO/c1-25-10-14(6-12-2-4-16(21)18(23)8-12)20(26)15(11-25)7-13-3-5-17(22)19(24)9-13/h2-9H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,19,8,20,5,17,11,23,3,26,6,18,4,16,9,21,10,22,14,13,25,12,24,2,15/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)/rA:26nCNCCCCCCCCCClClCOCCCCCCCCClClC/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s10;s9;s4;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s2s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15Cl4NO |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7255 |
Area: | 615.039 |
Solvation: | -2.65048 |
Coulombic: | -17.63 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 427.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.88 |
LogP (Chemaxon): | 5.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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