ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4807678

Chemical ID:

4807678

Name [?]:

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

SMILES [?]:

COc1cccc(c1)c2nc(on2)CCC(=O)N3CCCC3

InChi [?]:

InChI=1/C16H19N3O3/c1-21-13-6-4-5-12(11-13)16-17-14(22-18-16)7-8-15(20)19-9-2-3-10-19/h4-6,11H,2-3,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,21,5,6,4,14,15,19,22,8,7,3,11,16,9,10,13,18,17,2,12/E:(2,3)(9,10)/rA:22nCOCCCCCCCNCONCCCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s11;s14;s15;d16;s16;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉N₃O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.15466
Area:	521.728
Solvation:	-3.88854
Coulombic:	-33.661

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.34
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.11
LogP (Chemaxon):	1.56

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value