ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5569476

Chemical ID:

5569476

Name [?]:

1-[3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]aminopropan-2-ol

SMILES [?]:

CC(CNCC(COc1cc(ccc1Cl)Cl)O)O

InChi [?]:

InChI=1/C12H17Cl2NO3/c1-8(16)5-15-6-10(17)7-18-12-4-9(13)2-3-11(12)14/h2-4,8,10,15-17H,5-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,10,3,5,7,2,11,6,14,9,16,15,4,18,17,8/rA:18cCCCNCCCOCCCCCCClClOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇Cl₂NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	6.32868
Area:	507.142
Solvation:	-6.34986
Coulombic:	-48.6908

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.174
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.87
LogP (Chemaxon):	2.05

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value