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Chemical ID: 7090884

Chemical ID:

7090884

Name [?]:

3-[7-(p-tolyl)-4-thia-1,6-diazabicyclo[3.3.0]octa-2,5,7-trien-8-yl]prop-2-enoic acid

SMILES [?]:

Cc1ccc(cc1)c2c(n3ccsc3n2)C=CC(=O)O

InChi [?]:

InChI=1/C15H12N2O2S/c1-10-2-4-11(5-3-10)14-12(6-7-13(18)19)17-8-9-20-15(17)16-14/h2-9H,1H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,16,17,11,12,2,5,9,18,8,14,15,10,19,20,13/E:(2,3)(4,5)(18,19)/rA:20nCCCCCCCCCNCCSCNCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;s10s13;s8d14;s9;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₂S
All Atoms:	32
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.42808
Area:	474.195
Solvation:	-2.42679
Coulombic:	-40.4271

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	284.334
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.59
LogP (Chemaxon):	3.41

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