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Chemical ID: 6002214

Chemical ID:

6002214

Name [?]:

N-butyl-4-fluoro-N-(isoxazol-3-ylcarbamoylmethyl)benzamide

SMILES [?]:

CCCCN(CC(=O)Nc1ccon1)C(=O)c2ccc(cc2)F

InChi [?]:

InChI=1/C16H18FN3O3/c1-2-3-9-20(11-15(21)18-14-8-10-23-19-14)16(22)12-4-6-13(17)7-5-12/h4-8,10H,2-3,9,11H2,1H3,(H,18,19,21)

InChi Info:

AuxInfo=1/1/N:1,2,3,18,22,19,21,11,4,12,6,17,20,10,7,15,23,9,14,5,8,16,13/E:(4,5)(6,7)/rA:23nCCCCNCCONCCCONCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s5;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈FN₃O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.01573
Area:	518.308
Solvation:	-4.94197
Coulombic:	-44.9884

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	319.331
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.87
LogP (Chemaxon):	2.82

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