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Chemical ID: 4735646

Chemical ID:

4735646

Name [?]:

2-(2,3-dihydrobenzofuran-5-yl)-4-methyl-thiazole-5-carboxylic acid

SMILES [?]:

Cc1c(sc(n1)c2ccc3c(c2)CCO3)C(=O)O

InChi [?]:

InChI=1/C13H11NO3S/c1-7-11(13(15)16)18-12(14-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,8,9,13,14,12,2,11,7,10,3,5,16,6,17,18,15,4/E:(15,16)/rA:18nCCCSCNCCCCCCCCOCOO/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s9;d10;d7s11;s11;s13;s10s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁NO₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.87115
Area:	430.644
Solvation:	-2.89495
Coulombic:	-40.424

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	261.297
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.64
LogP (Chemaxon):	1.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value