ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5579172

Chemical ID:

5579172

Name [?]:

7-phenyl-4-thia-1,6-diazabicyclo[3.3.0]octa-5,7-diene-8-carboxylic acid

SMILES [?]:

c1ccc(cc1)c2c(n3c(n2)SCC3)C(=O)O

InChi [?]:

InChI=1/C12H10N2O2S/c15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12/h1-5H,6-7H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,14,13,4,7,8,15,10,11,9,16,17,12/E:(2,3)(4,5)(15,16)/rA:17nCCCCCCCCNCNSCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s10;s12;s9s13;s8;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₀N₂O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.96628
Area:	398.899
Solvation:	-2.0062
Coulombic:	-42.2219

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	246.286
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.63
LogP (Chemaxon):	2.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value