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Chemical ID: 6520711
Chemical ID:
6520711
Name [?]:
3,5-bis[(2-chlorophenyl)methylene]-1-propyl-piperidin-4-one
SMILES [?]:
CCCN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc3ccccc3Cl)C1
InChi [?]:
InChI=1/C22H21Cl2NO/c1-2-11-25-14-18(12-16-7-3-5-9-20(16)23)22(26)19(15-25)13-17-8-4-6-10-21(17)24/h3-10,12-13H,2,11,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,10,21,11,22,9,20,12,23,3,7,18,5,26,8,19,6,17,13,24,15,14,25,4,16/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)/rA:26nCCCNCCCCCCCCCClCOCCCCCCCCClC/rB:s1;s2;s3;s4;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s6;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s24;s4s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3018 |
Area: | 588.559 |
Solvation: | -2.41218 |
Coulombic: | -18.4764 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 386.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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