ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6493236

Chemical ID:

6493236

Name [?]:

1-benzooxazol-2-ylsulfanyl-2-phenyl-ethanone

SMILES [?]:

c1ccc(cc1)CC(=O)Sc2nc3ccccc3o2

InChi [?]:

InChI=1/C15H11NO2S/c17-14(10-11-6-2-1-3-7-11)19-15-16-12-8-4-5-9-13(12)18-15/h1-9H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,15,16,3,5,14,17,7,4,13,18,8,11,12,9,19,10/E:(2,3)(6,7)/rA:19nCCCCCCCCOSCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;s11s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁NO₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.38987
Area:	452.015
Solvation:	-2.91051
Coulombic:	-25.0089

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	269.319
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	2.88
LogP (Chemaxon):	4.56

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