ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4531346

COc1ccc(c(c1)CN2CCN(CC2)C(=O)c3ccc(cc3)F)OC

Chemical ID:

4531346

Name [?]:

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)-methanone

SMILES [?]:

COc1ccc(c(c1)CN2CCN(CC2)C(=O)c3ccc(cc3)F)OC

InChi [?]:

InChI=1/C20H23FN2O3/c1-25-18-7-8-19(26-2)16(13-18)14-22-9-11-23(12-10-22)20(24)15-3-5-17(21)6-4-15/h3-8,13H,9-12,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,19,23,20,22,4,5,11,15,12,14,8,9,18,7,21,3,6,16,24,10,13,17,2,25/E:(3,4)(5,6)(9,10)(11,12)/rA:26nCOCCCCCCCNCCNCCCOCCCCCCFOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;s21;s6;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃FN₂O₃
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	7.92205
Area:	560.355
Solvation:	-6.08681
Coulombic:	-39.9129

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	358.407
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.91
LogP (Chemaxon):	2.4

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