ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4163778

Chemical ID:

4163778

Name [?]:

1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]imidazole

SMILES [?]:

c1cc(c(cc1Cl)Cl)C2(CO2)Cn3ccnc3

InChi [?]:

InChI=1/C12H10Cl2N2O/c13-9-1-2-10(11(14)5-9)12(7-17-12)6-16-4-3-15-8-16/h1-5,8H,6-7H2

InChi Info:

AuxInfo=1/0/N:1,2,15,14,5,12,10,17,6,3,4,9,7,8,16,13,11/rA:17cCCCCCCClClCCOCNCCNC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s9s10;s9;s12;s13;d14;s15;s13d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀Cl₂N₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.20358
Area:	413.893
Solvation:	-3.14375
Coulombic:	-20.4853

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	269.126
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.61
LogP (Chemaxon):	2.28

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