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Chemical ID: 4737115
Chemical ID:
4737115
Name [?]:
1-[3-(3,4-dichlorophenoxy)-2-hydroxy-propyl]piperidin-4-ol
SMILES [?]:
c1cc(c(cc1OCC(CN2CCC(CC2)O)O)Cl)Cl
InChi [?]:
InChI=1/C14H19Cl2NO3/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-17-5-3-10(18)4-6-17/h1-2,7,10-11,18-19H,3-6,8-9H2
InChi Info:
AuxInfo=1/0/N:1,2,13,15,12,16,5,10,8,14,9,6,3,4,20,19,11,17,18,7/E:(3,4)(5,6)/rA:20cCCCCCCOCCCNCCCCCOOClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s9;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19Cl2NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.07729 |
Area: | 520.806 |
Solvation: | -5.94287 |
Coulombic: | -45.0923 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.211 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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