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Chemical ID: 5746695

Chemical ID:

5746695

Name [?]:

2-[(5-methyl-4-phenyl-1,4-diaza-2-azoniacyclopenta-2,5-dien-3-yl)sulfanyl]acetate

SMILES [?]:

Cc1n[nH+]c(n1c2ccccc2)SCC(=O)[O-]

InChi [?]:

InChI=1/C11H11N3O2S/c1-8-12-13-11(17-7-10(15)16)14(8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,8,12,14,2,7,15,5,3,4,6,16,17,13/E:(3,4)(5,6)(15,16)/rA:17nCCNN+CNCCCCCCSCCOO-/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁N₃O₂S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-34.1923
Area:	425.09
Solvation:	-44.8196
Coulombic:	-26.2112

Bond Count [?]

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

Chemical Properties

Molecular Weight:	249.29
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.45
LogP (Chemaxon):	1.03

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