ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6002475

Chemical ID:

6002475

Name [?]:

3-fluoro-N-(isoxazol-3-ylcarbamoylmethyl)-N-(2-methoxyethyl)benzamide

SMILES [?]:

COCCN(CC(=O)Nc1ccon1)C(=O)c2cccc(c2)F

InChi [?]:

InChI=1/C15H16FN3O4/c1-22-8-6-19(10-14(20)17-13-5-7-23-18-13)15(21)11-3-2-4-12(16)9-11/h2-5,7,9H,6,8,10H2,1H3,(H,17,18,20)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,11,4,12,3,22,6,17,21,10,7,15,23,9,14,5,8,16,2,13/rA:23nCOCCNCCONCCCONCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s5;d15;s15;s17;d18;s19;d20;d17s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₆FN₃O₄
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	5.4874
Area:	505.18
Solvation:	-7.14209
Coulombic:	-50.5167

Bond Count [?]

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

Chemical Properties

Molecular Weight:	321.304
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.33
LogP (Chemaxon):	1.45

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value