ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7202269

Chemical ID:

7202269

Name [?]:

[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-(2-hydroxy-1,1-dimethyl-ethyl)-ammonium

SMILES [?]:

CC(C)(CO)[NH2+]CC(COc1ccc(cc1Cl)Cl)O

InChi [?]:

InChI=1/C13H19Cl2NO3/c1-13(2,8-17)16-6-10(18)7-19-12-4-3-9(14)5-11(12)15/h3-5,10,16-18H,6-8H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,13,12,15,7,9,4,14,8,16,11,2,18,17,6,5,19,10/E:(1,2)/rA:19cCCCCON+CCCOCCCCCCClClO/rB:s1;s2;s2;s4;s2;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s8;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀Cl₂NO₃₊
All Atoms:	39
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.8761
Area:	516.96
Solvation:	-38.8001
Coulombic:	-2.40146

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	309.208
H-Bond Donors:	4
H-Bond Acceptors:	4
XLogP:	2.29
LogP (Chemaxon):	2.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value