ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5996663

Chemical ID:

5996663

Name [?]:

1-[2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]heptan-1-one

SMILES [?]:

CCCCCCC(=O)N1CCCC1c2nc(no2)c3ccc(cc3)C

InChi [?]:

InChI=1/C20H27N3O2/c1-3-4-5-6-9-18(24)23-14-7-8-17(23)20-21-19(22-25-20)16-12-10-15(2)11-13-16/h10-13,17H,3-9,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,3,4,5,11,12,6,21,23,20,24,10,22,19,13,7,16,14,15,17,9,8,18/E:(10,11)(12,13)/rA:25cCCCCCCCONCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s9s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₃O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2245
Area:	596.268
Solvation:	-2.68219
Coulombic:	-30.1992

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	341.447
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.28
LogP (Chemaxon):	4.44

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