ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5258618

Chemical ID:

5258618

Name [?]:

6-benzyl-1-methyl-piperazine-2,5-dione

SMILES [?]:

CN1C(C(=O)NCC1=O)Cc2ccccc2

InChi [?]:

InChI=1/C12H14N2O2/c1-14-10(12(16)13-8-11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,10,7,11,3,8,4,6,2,9,5/E:(3,4)(5,6)/rA:16cCNCCONCCOCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s2s7;d8;s3;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	6.67031
Area:	376.813
Solvation:	-2.75001
Coulombic:	-38.5815

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	218.252
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.46
LogP (Chemaxon):	0.32

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