ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6611788

Chemical ID:

6611788

Name [?]:

3-methyl-6-phenyl-piperazine-2,5-dione

SMILES [?]:

CC1C(=O)NC(C(=O)N1)c2ccccc2

InChi [?]:

InChI=1/C11H12N2O2/c1-7-10(14)13-9(11(15)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,12,15)(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,13,12,14,11,15,2,10,6,3,7,9,5,4,8/E:(3,4)(5,6)/rA:15cCCCONCCONCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s2s7;s6;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂N₂O₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	6.56712
Area:	367.046
Solvation:	-2.60901
Coulombic:	-44.0548

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	204.225
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.45
LogP (Chemaxon):	0.36

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