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Chemical ID: 4189041
Chemical ID:
4189041
Name [?]:
4-[3-(2,4,6-trichlorophenoxy)propyl]morpholine
SMILES [?]:
c1c(cc(c(c1Cl)OCCCN2CCOCC2)Cl)Cl
InChi [?]:
InChI=1/C13H16Cl3NO2/c14-10-8-11(15)13(12(16)9-10)19-5-1-2-17-3-6-18-7-4-17/h8-9H,1-7H2
InChi Info:
AuxInfo=1/0/N:10,11,13,17,9,14,16,1,3,2,6,4,5,19,7,18,12,15,8/E:(3,4)(6,7)(8,9)(11,12)(15,16)/rA:19nCCCCCCClOCCCNCCOCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16Cl3NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20061 |
Area: | 513.922 |
Solvation: | -3.64743 |
Coulombic: | -21.9047 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.63 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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