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Chemical ID: 4785661

Chemical ID:

4785661

Name [?]:

N-isopropyl-5-(2-thienyl)isoxazole-3-carboxamide

SMILES [?]:

CC(C)NC(=O)c1cc(on1)c2cccs2

InChi [?]:

InChI=1/C11H12N2O2S/c1-7(2)12-11(14)8-6-9(15-13-8)10-4-3-5-16-10/h3-7H,1-2H3,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,3,14,13,15,8,2,7,9,12,5,4,11,6,10,16/E:(1,2)/rA:16nCCCNCOCCCONCCCCS/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d7s10;s9;d12;s13;d14;s12s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₂S
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.73933
Area:	428.891
Solvation:	-1.98293
Coulombic:	-27.995

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	236.291
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.93
LogP (Chemaxon):	1.47

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