ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4183090

Chemical ID:

4183090

Name [?]:

(3-fluoro-4-morpholino-phenyl)-(p-tolyl)methanone

SMILES [?]:

Cc1ccc(cc1)C(=O)c2ccc(c(c2)F)N3CCOCC3

InChi [?]:

InChI=1/C18H18FNO2/c1-13-2-4-14(5-3-13)18(21)15-6-7-17(16(19)12-15)20-8-10-22-11-9-20/h2-7,12H,8-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,11,12,18,22,19,21,15,2,5,10,14,13,8,16,17,9,20/E:(2,3)(4,5)(8,9)(10,11)/rA:22nCCCCCCCCOCCCCCCFNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;d10s14;s14;s13;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈FNO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.57733
Area:	485.955
Solvation:	-4.57156
Coulombic:	-28.5141

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	299.339
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.98
LogP (Chemaxon):	3.8

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