ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6268082

Chemical ID:

6268082

Name [?]:

N-(4-acetyl-9-cyano-7-thia-4-azabicyclo[4.3.0]nona-8,10-dien-8-yl)acetamide

SMILES [?]:

CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C#N

InChi [?]:

InChI=1/C12H13N3O2S/c1-7(16)14-12-10(5-13)9-3-4-15(8(2)17)6-11(9)18-12/h3-4,6H2,1-2H3,(H,14,16)

InChi Info:

AuxInfo=1/1/N:1,16,13,12,17,10,2,14,7,6,8,5,18,4,11,3,15,9/rA:18nCCONCCCCSCNCCCOCCN/rB:s1;d2;s2;s4;d5;s6;d7;s5s8;s8;s10;s11;s7s12;s11;d14;s14;s6;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₃N₃O₂S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.3608
Area:	442.521
Solvation:	-3.70222
Coulombic:	-36.1029

Bond Count [?]

All:	19
Single:	14
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	263.317
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	-0.3
LogP (Chemaxon):	-0.3

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