ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4736429

Chemical ID:

4736429

Name [?]:

2-[4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)thiazol-2-yl]acetonitrile

SMILES [?]:

c1cc2c(cc1c3csc(n3)CC#N)OCCO2

InChi [?]:

InChI=1/C13H10N2O2S/c14-4-3-13-15-10(8-18-13)9-1-2-11-12(7-9)17-6-5-16-11/h1-2,7-8H,3,5-6H2

InChi Info:

AuxInfo=1/0/N:1,2,12,13,17,16,5,8,6,7,3,4,10,14,11,18,15,9/rA:18nCCCCCCCCSCNCCNOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;t13;s4;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.41237
Area:	443.792
Solvation:	-3.68243
Coulombic:	-23.5843

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	258.297
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.65
LogP (Chemaxon):	2.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value