ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4339405

Chemical ID:

4339405

Name [?]:

5-(4-bromophenyl)-3-(p-tolyl)-1,2,4-oxadiazole

SMILES [?]:

Cc1ccc(cc1)c2nc(on2)c3ccc(cc3)Br

InChi [?]:

InChI=1/C15H11BrN2O/c1-10-2-4-11(5-3-10)14-17-15(19-18-14)12-6-8-13(16)9-7-12/h2-9H,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,14,18,15,17,2,5,13,16,8,10,19,9,12,11/E:(2,3)(4,5)(6,7)(8,9)/rA:19nCCCCCCCCNCONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁BrN₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3846
Area:	460.479
Solvation:	-1.12733
Coulombic:	-15.7753

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	315.165
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	5.34
LogP (Chemaxon):	5.33

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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