ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6282643

Chemical ID:

6282643

Name [?]:

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

SMILES [?]:

COc1ccc(cc1)c2nnc(o2)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C16H13N3O3/c1-21-13-9-7-12(8-10-13)15-18-19-16(22-15)17-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,19,20)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,22,5,7,4,8,17,6,3,15,9,12,14,10,11,16,2,13/E:(3,4)(5,6)(7,8)(9,10)/rA:22nCOCCCCCCCNNCONCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃N₃O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.86725
Area:	500.591
Solvation:	-3.64751
Coulombic:	-45.1065

Bond Count [?]

All:	24
Single:	15
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.293
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.27
LogP (Chemaxon):	2.62

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