ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6372483

Chemical ID:

6372483

Name [?]:

1-(4-butanoylpiperazin-1-yl)butan-1-one

SMILES [?]:

CCCC(=O)N1CCN(CC1)C(=O)CCC

InChi [?]:

InChI=1/C12H22N2O2/c1-3-5-11(15)13-7-9-14(10-8-13)12(16)6-4-2/h3-10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,16,2,15,3,14,7,11,8,10,4,12,6,9,5,13/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:16nCCCCONCCNCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₂N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.94229
Area:	433.002
Solvation:	-2.88276
Coulombic:	-30.9277

Bond Count [?]

All:	16
Single:	14
Double:	2
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	226.315
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	0.93
LogP (Chemaxon):	0.61

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