ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4771913

Chemical ID:

4771913

Name [?]:

4-phenyl-3-(3-pyridyl)-1,2,4-oxadiazol-5-one

SMILES [?]:

c1ccc(cc1)n2c(noc2=O)c3cccnc3

InChi [?]:

InChI=1/C13H9N3O2/c17-13-16(11-6-2-1-3-7-11)12(15-18-13)10-5-4-8-14-9-10/h1-9H

InChi Info:

AuxInfo=1/0/N:1,2,6,15,14,3,5,16,18,13,4,8,11,17,9,7,12,10/E:(2,3)(6,7)/rA:18nCCCCCCNCNOCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7s10;d11;s8;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₉N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.00146
Area:	399.497
Solvation:	-1.98595
Coulombic:	-32.1495

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	239.23
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.39
LogP (Chemaxon):	2.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value