ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4099615

Chemical ID:

4099615

Name [?]:

6-benzoimidazol-1-yl-3-methylamino-1,2,5-thiadiazin-4-one

SMILES [?]:

CNc1c(=O)nc(sn1)n2cnc3c2cccc3

InChi [?]:

InChI=1/C11H9N5OS/c1-12-9-10(17)14-11(18-15-9)16-6-13-7-4-2-3-5-8(7)16/h2-6H,1H3,(H,12,15)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,15,11,13,14,3,4,7,2,12,6,9,10,5,8/rA:18nCNCCONCSNNCNCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d3s8;s7;s10;d11;s12;s10s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₉N₅OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5344
Area:	418.788
Solvation:	-1.9353
Coulombic:	-46.0297

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	259.288
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.72
LogP (Chemaxon):	1.94

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