ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4677602

Chemical ID:

4677602

Name [?]:

1-(4-chlorophenyl)-2-phenoxy-ethanone

SMILES [?]:

c1ccc(cc1)OCC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C14H11ClO2/c15-12-8-6-11(7-9-12)14(16)10-17-13-4-2-1-3-5-13/h1-9H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,12,16,13,15,8,11,14,4,9,17,10,7/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCOCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.09056
Area:	440.767
Solvation:	-3.92861
Coulombic:	-17.3982

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	246.689
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.88
LogP (Chemaxon):	3.38

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