ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5996883

Chemical ID:

5996883

Name [?]:

1-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]pentan-1-one

SMILES [?]:

CCCCC(=O)N1CCCC1c2nc(no2)c3cccc(c3)OC

InChi [?]:

InChI=1/C18H23N3O3/c1-3-4-10-16(22)21-11-6-9-15(21)18-19-17(20-24-18)13-7-5-8-14(12-13)23-2/h5,7-8,12,15H,3-4,6,9-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,3,19,9,18,20,10,4,8,22,17,21,11,5,14,12,13,15,7,6,23,16/rA:24cCCCCCONCCCCCNCNOCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s7s10;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₃O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	9.90989
Area:	558.228
Solvation:	-4.04582
Coulombic:	-35.8262

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	329.394
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.62
LogP (Chemaxon):	2.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value