ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4770185

Chemical ID:

4770185

Name [?]:

1-isopropylamino-3-(4-methoxyphenoxy)-propan-2-ol

SMILES [?]:

CC(C)NCC(COc1ccc(cc1)OC)O

InChi [?]:

InChI=1/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-6-4-12(16-3)5-7-13/h4-7,10-11,14-15H,8-9H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,16,11,13,10,14,5,7,2,6,12,9,4,17,15,8/E:(1,2)(4,5)(6,7)/rA:17cCCCNCCCOCCCCCCOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	5.88014
Area:	458.185
Solvation:	-5.57447
Coulombic:	-39.3677

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	239.311
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.68
LogP (Chemaxon):	1.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value