ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7090366

Chemical ID:

7090366

Name [?]:

1-methyl-4-(2-thienylcarbonylamino)imidazole-2-carboxylic acid

SMILES [?]:

Cn1cc(nc1C(=O)O)NC(=O)c2cccs2

InChi [?]:

InChI=1/C10H9N3O3S/c1-13-5-7(11-8(13)10(15)16)12-9(14)6-3-2-4-17-6/h2-5H,1H3,(H,12,14)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,3,13,4,6,11,7,5,10,2,12,8,9,17/E:(15,16)/rA:17nCNCCNCCOONCOCCCCS/rB:s1;s2;d3;s4;s2d5;s6;d7;s7;s4;s10;d11;s11;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₉N₃O₃S
All Atoms:	26
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33327
Area:	424.213
Solvation:	-2.27205
Coulombic:	-63.9373

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	251.263
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.37
LogP (Chemaxon):	1.2

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