ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5257801

Chemical ID:

5257801

Name [?]:

8-methyl-4-phenyl-7-thia-2,3,5,9-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraene

SMILES [?]:

Cc1nc2c(s1)nc(nn2)c3ccccc3

InChi [?]:

InChI=1/C11H8N4S/c1-7-12-10-11(16-7)13-9(14-15-10)8-5-3-2-4-6-8/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,12,16,2,11,8,4,5,3,7,9,10,6/E:(3,4)(5,6)/rA:16nCCNCCSNCNNCCCCCC/rB:s1;d2;s3;s4;s2s5;d5;s7;d8;d4s9;s8;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈N₄S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.87968
Area:	395.603
Solvation:	-1.0104
Coulombic:	-19.2519

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	228.274
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	2.0
LogP (Chemaxon):	1.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value