ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4724755

Chemical ID:

4724755

Name [?]:

3-(m-tolyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

SMILES [?]:

Cc1cccc(c1)N2C(=O)C3CC3C2=O

InChi [?]:

InChI=1/C12H11NO2/c1-7-3-2-4-8(5-7)13-11(14)9-6-10(9)12(13)15/h2-5,9-10H,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,5,7,12,2,6,11,13,9,14,8,10,15/E:(9,10)(11,12)(14,15)/rA:15cCCCCCCCNCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s11s12;s8s13;d14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₂
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	2

ZAP Information [?]

Total:	6.34831
Area:	368.061
Solvation:	-2.85321
Coulombic:	-23.2238

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	201.221
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.06
LogP (Chemaxon):	1.55

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