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Chemical ID: 6395059
Chemical ID:
6395059
Name [?]:
4-(4-chloro-2-methyl-phenoxy)-1-(2-methyl-1-piperidyl)-butan-1-one
SMILES [?]:
Cc1cc(ccc1OCCCC(=O)N2CCCCC2C)Cl
InChi [?]:
InChI=1/C17H24ClNO2/c1-13-12-15(18)8-9-16(13)21-11-5-7-17(20)19-10-4-3-6-14(19)2/h8-9,12,14H,3-7,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,17,16,10,18,11,5,6,15,9,3,2,19,4,7,12,21,14,13,8/rA:21cCCCCCCCOCCCCONCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24ClNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.94774 |
Area: | 526.581 |
Solvation: | -3.21679 |
Coulombic: | -23.7214 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.831 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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