ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7322260

Chemical ID:

7322260

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-N-methyl-thiazol-2-amine

SMILES [?]:

CNc1nc(cs1)c2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C12H12N2O2S/c1-13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-4-15-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,9,10,16,15,13,6,8,5,11,12,3,2,4,17,14,7/rA:17nCNCNCCSCCCCCCOCCO/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s12;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₂O₂S
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.36805
Area:	417.133
Solvation:	-3.06027
Coulombic:	-34.3849

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	248.302
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.12
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