ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7119185

Chemical ID:

7119185

Name [?]:

2-amino-1-(4-phenylpiperazin-1-yl)-ethanone

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)C(=O)CN

InChi [?]:

InChI=1/C12H17N3O/c13-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11/h1-5H,6-10,13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,8,12,9,11,15,4,13,16,7,10,14/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCCCCCCNCCNCCCOCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇N₃O
All Atoms:	33
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.78248
Area:	399.43
Solvation:	-3.20328
Coulombic:	-34.4362

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	219.283
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.56
LogP (Chemaxon):	0.51

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