ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6214454

Chemical ID:

6214454

Name [?]:

N-[3-(methylcarbamoyl)-2-thienyl]furan-2-carboxamide

SMILES [?]:

CNC(=O)c1ccsc1NC(=O)c2ccco2

InChi [?]:

InChI=1/C11H10N2O3S/c1-12-9(14)7-4-6-17-11(7)13-10(15)8-3-2-5-16-8/h2-6H,1H3,(H,12,14)(H,13,15)

InChi Info:

AuxInfo=1/1/N:1,15,14,6,16,7,5,13,3,11,9,2,10,4,12,17,8/rA:17nCNCOCCCSCNCOCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d5s8;s9;s10;d11;s11;d13;s14;d15;s13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₃S
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.39627
Area:	424.41
Solvation:	-3.21399
Coulombic:	-50.9333

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	250.275
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.87
LogP (Chemaxon):	1.19

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