ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5988104

Chemical ID:

5988104

Name [?]:

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

SMILES [?]:

CCCCCCC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)C

InChi [?]:

InChI=1/C21H29N3O2/c1-3-4-5-6-13-19(25)24-14-8-7-12-18(24)21-22-20(23-26-21)17-11-9-10-16(2)15-17/h9-11,15,18H,3-8,12-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,26,2,3,4,5,12,11,22,23,21,13,6,10,25,24,20,14,7,17,15,16,18,9,8,19/rA:26cCCCCCCCONCCCCCCNCNOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₉N₃O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2468
Area:	602.864
Solvation:	-2.82478
Coulombic:	-30.0438

Bond Count [?]

All:	28
Single:	22
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	355.474
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.63
LogP (Chemaxon):	4.83

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