ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5123691

Chemical ID:

5123691

Name [?]:

2-(4-chloro-3,5-dimethyl-phenoxy)-N,N-dimethyl-acetamide

SMILES [?]:

Cc1cc(cc(c1Cl)C)OCC(=O)N(C)C

InChi [?]:

InChI=1/C12H16ClNO2/c1-8-5-10(6-9(2)12(8)13)16-7-11(15)14(3)4/h5-6H,7H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,9,15,16,3,5,11,2,6,4,12,7,8,14,13,10/E:(1,2)(3,4)(5,6)(8,9)/rA:16nCCCCCCCClCOCCONCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;d12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆ClNO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.01818
Area:	428.429
Solvation:	-3.69254
Coulombic:	-23.9594

Bond Count [?]

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

Chemical Properties

Molecular Weight:	241.714
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.33
LogP (Chemaxon):	2.42

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