ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7242765

Cc1ccc(cc1)C2(CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)O

Chemical ID:

7242765

Name [?]:

1-(4-fluorophenyl)-4-[4-hydroxy-4-(p-tolyl)-2,3,5,6-tetrahydropyridin-1-yl]-butan-1-one

SMILES [?]:

Cc1ccc(cc1)C2(CC[NH+](CC2)CCCC(=O)c3ccc(cc3)F)O

InChi [?]:

InChI=1/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,15,16,3,7,20,24,4,6,21,23,9,13,14,10,12,2,19,5,22,17,8,25,11,18,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:26nCCCCCCCCCCN+CCCCCCOCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇FNO₂₊
All Atoms:	53
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	-19.4614
Area:	584.857
Solvation:	-34.0829
Coulombic:	0.336117

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.8
LogP (Chemaxon):	None

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