ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7088289

Chemical ID:

7088289

Name [?]:

1-[4-(4-chlorophenoxy)phenyl]ethanone

SMILES [?]:

CC(=O)c1ccc(cc1)Oc2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H11ClO2/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,5,9,13,15,6,8,12,16,2,4,14,7,11,17,3,10/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCOCCCCCCOCCCCCCCl/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁ClO₂
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01482
Area:	428.212
Solvation:	-2.69049
Coulombic:	-16.7744

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	246.689
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.97
LogP (Chemaxon):	3.3

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