ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7513558

Chemical ID:

7513558

Name [?]:

3-[(4-chlorophenyl)methyl]-5-tert-butyl-1,2,4-oxadiazole

SMILES [?]:

CC(C)(C)c1nc(no1)Cc2ccc(cc2)Cl

InChi [?]:

InChI=1/C13H15ClN2O/c1-13(2,3)12-15-11(16-17-12)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,12,16,13,15,10,11,14,7,5,2,17,6,8,9/E:(1,2,3)(4,5)(6,7)/rA:17nCCCCCNCNOCCCCCCCCl/rB:s1;s2;s2;s2;d5;s6;d7;s5s8;s7;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅ClN₂O
All Atoms:	32
Heavy Atoms:	17
Chiral Atoms:	None

ZAP Information [?]

Total:	9.65935
Area:	444.618
Solvation:	-1.45611
Coulombic:	-13.3874

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.57
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