ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5516269

Chemical ID:

5516269

Name [?]:

N-(2-hydroxyethyl)-2-(4-methylphenoxy)-propanamide

SMILES [?]:

Cc1ccc(cc1)OC(C)C(=O)NCCO

InChi [?]:

InChI=1/C12H17NO3/c1-9-3-5-11(6-4-9)16-10(2)12(15)13-7-8-14/h3-6,10,14H,7-8H2,1-2H3,(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,10,3,7,4,6,14,15,2,9,5,11,13,16,12,8/E:(3,4)(5,6)/rA:16cCCCCCCCOCCCONCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s9;d11;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.20418
Area:	428.659
Solvation:	-4.5123
Coulombic:	-45.9402

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	223.268
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.36
LogP (Chemaxon):	1.28

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