ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6521511

Chemical ID:

6521511

Name [?]:

(2-aminophenyl)-[4-(2-pyridyl)piperazin-1-yl]-methanone

SMILES [?]:

c1ccc(c(c1)C(=O)N2CCN(CC2)c3ccccn3)N

InChi [?]:

InChI=1/C16H18N4O/c17-14-6-2-1-5-13(14)16(21)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8H,9-12,17H2

InChi Info:

AuxInfo=1/0/N:1,2,17,18,6,3,16,19,11,13,10,14,5,4,15,7,21,20,12,9,8/E:(9,10)(11,12)/rA:21nCCCCCCCONCCNCCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₄O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75963
Area:	466.299
Solvation:	-2.89785
Coulombic:	-46.183

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	282.34
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.47
LogP (Chemaxon):	2.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value