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Chemical ID: 5566586
Chemical ID:
5566586
Name [?]:
1-(2,6-dichlorophenoxy)-3-pyrrolidin-1-yl-propan-2-ol
SMILES [?]:
c1cc(c(c(c1)Cl)OCC(CN2CCCC2)O)Cl
InChi [?]:
InChI=1/C13H17Cl2NO2/c14-11-4-3-5-12(15)13(11)18-9-10(17)8-16-6-1-2-7-16/h3-5,10,17H,1-2,6-9H2
InChi Info:
AuxInfo=1/0/N:14,15,1,2,6,13,16,11,9,10,3,5,4,18,7,12,17,8/E:(1,2)(4,5)(6,7)(11,12)(14,15)/rA:18cCCCCCCClOCCCNCCCCOCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;s11;s12;s13;s14;s12s15;s10;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17Cl2NO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.53671 |
Area: | 469.702 |
Solvation: | -4.20585 |
Coulombic: | -30.2941 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 290.185 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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