ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6263043

Chemical ID:

6263043

Name [?]:

2-(2-furylcarbonylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid

SMILES [?]:

CC1CCc2c(sc(c2C(=O)O)NC(=O)c3ccco3)C1

InChi [?]:

InChI=1/C15H15NO4S/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,18,17,3,4,19,21,2,5,16,6,9,14,8,10,13,15,11,12,20,7/E:(18,19)/rA:21cCCCCCCSCCCOONCOCCCCOC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s8;s13;d14;s14;d16;s17;d18;s16s19;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₄S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.12276
Area:	485.174
Solvation:	-3.00659
Coulombic:	-57.1717

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	305.35
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.18
LogP (Chemaxon):	2.97

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