ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988398

c1cc(cc(c1)Cl)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)F

Chemical ID:

5988398

Name [?]:

[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-(4-fluorophenyl)-methanone

SMILES [?]:

c1cc(cc(c1)Cl)c2nc(on2)C3CCN(CC3)C(=O)c4ccc(cc4)F

InChi [?]:

InChI=1/C20H17ClFN3O2/c21-16-3-1-2-15(12-16)18-23-19(27-24-18)13-8-10-25(11-9-13)20(26)14-4-6-17(22)7-5-14/h1-7,12-13H,8-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,22,26,23,25,14,18,15,17,4,13,21,3,5,24,8,10,19,7,27,9,12,16,20,11/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCClCNCONCCCNCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s10;d8s11;s10;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₇ClFN₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2074
Area:	589.997
Solvation:	-3.54249
Coulombic:	-34.3637

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	385.819
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.74
LogP (Chemaxon):	4.13

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