ChemDB: Chemical Search
Download
Chemical ID: 6486555
Chemical ID:
6486555
Name [?]:
3,5-bis[(3-chlorophenyl)methylene]-1-methyl-piperidin-4-one
SMILES [?]:
CN1CC(=Cc2cccc(c2)Cl)C(=O)C(=Cc3cccc(c3)Cl)C1
InChi [?]:
InChI=1/C20H17Cl2NO/c1-23-12-16(8-14-4-2-6-18(21)10-14)20(24)17(13-23)9-15-5-3-7-19(22)11-15/h2-11H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,19,7,18,9,20,5,16,11,22,3,24,6,17,4,15,10,21,13,12,23,2,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/rA:24nCNCCCCCCCCCClCOCCCCCCCCClC/rB:s1;s2;s3;w4;s5;s6;d7;s8;d9;d6s10;s10;s4;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s2s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl2NO |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4409 |
Area: | 557.557 |
Solvation: | -2.49808 |
Coulombic: | -17.4873 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 358.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|