ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4198388

Chemical ID:

4198388

Name [?]:

2-(4-fluorophenoxy)-N-(2-furylmethyl)acetamide

SMILES [?]:

c1cc(oc1)CNC(=O)COc2ccc(cc2)F

InChi [?]:

InChI=1/C13H12FNO3/c14-10-3-5-11(6-4-10)18-9-13(16)15-8-12-2-1-7-17-12/h1-7H,8-9H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,14,16,13,17,5,6,10,15,12,3,8,18,7,9,4,11/E:(3,4)(5,6)/rA:18nCCCOCCNCOCOCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂FNO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.26446
Area:	442.181
Solvation:	-5.79007
Coulombic:	-38.0331

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	249.238
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.68
LogP (Chemaxon):	1.58

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