ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7528449

Chemical ID:

7528449

Name [?]:

4-[(3,4-dichlorophenyl)methoxy]benzonitrile

SMILES [?]:

c1cc(ccc1C#N)OCc2ccc(c(c2)Cl)Cl

InChi [?]:

InChI=1/C14H9Cl2NO/c15-13-6-3-11(7-14(13)16)9-18-12-4-1-10(8-17)2-5-12/h1-7H,9H2

InChi Info:

AuxInfo=1/0/N:1,5,12,2,4,13,16,7,10,6,11,3,14,15,18,17,8,9/E:(1,2)(4,5)/rA:18nCCCCCCCNOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₉Cl₂NO
All Atoms:	27
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	9.26389
Area:	476.711
Solvation:	-2.65388
Coulombic:	-13.3896

Bond Count [?]

All:	19
Single:	12
Double:	6
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.61
LogP (Chemaxon):	None

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value