ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6158708

Chemical ID:

6158708

Name [?]:

2-methyl-N-(6-thia-8-azabicyclo[3.3.0]octa-7,9-dien-7-yl)benzamide

SMILES [?]:

Cc1ccccc1C(=O)Nc2nc3c(s2)CCC3

InChi [?]:

InChI=1/C14H14N2OS/c1-9-5-2-3-6-10(9)13(17)16-14-15-11-7-4-8-12(11)18-14/h2-3,5-6H,4,7-8H2,1H3,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,4,5,17,3,6,18,16,2,7,13,14,8,11,12,10,9,15/rA:18nCCCCCCCCONCNCCSCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s14;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.62871
Area:	437.348
Solvation:	-2.30499
Coulombic:	-27.3333

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	258.34
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.21
LogP (Chemaxon):	3.19

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