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Chemical ID: 7317297

Chemical ID:

7317297

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-phenyl-thiazole

SMILES [?]:

c1ccc(cc1)c2nc(cs2)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C17H13NO2S/c1-2-4-12(5-3-1)17-18-14(11-21-17)13-6-7-15-16(10-13)20-9-8-19-15/h1-7,10-11H,8-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,13,14,20,19,17,10,4,12,9,15,16,7,8,21,18,11/E:(2,3)(4,5)/rA:21nCCCCCCCNCCSCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s9;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃NO₂S
All Atoms:	34
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.12976
Area:	482.223
Solvation:	-2.92581
Coulombic:	-24.5296

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	295.357
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.01
LogP (Chemaxon):	4.09

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