ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7327638

Chemical ID:

7327638

Name [?]:

2-chloro-6-(4-chloro-3-methyl-phenoxy)-benzonitrile

SMILES [?]:

Cc1cc(ccc1Cl)Oc2cccc(c2C#N)Cl

InChi [?]:

InChI=1/C14H9Cl2NO/c1-9-7-10(5-6-12(9)15)18-14-4-2-3-13(16)11(14)8-17/h2-7H,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,11,5,6,3,16,2,4,15,7,14,10,8,18,17,9/rA:18nCCCCCCCClOCCCCCCCNCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;d10s14;s15;t16;s14;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₉Cl₂NO
All Atoms:	27
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.3635
Area:	455.287
Solvation:	-2.01868
Coulombic:	-13.0916

Bond Count [?]

All:	19
Single:	12
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	278.133
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.7
LogP (Chemaxon):	4.79

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value