ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6408352

Chemical ID:

6408352

Name [?]:

8-methyl-7-phenyl-2,6,7-triazabicyclo[4.3.0]non-1-ene-3,5-dione

SMILES [?]:

CC1CC2=NC(=O)CC(=O)N2N1c3ccccc3

InChi [?]:

InChI=1/C13H13N3O2/c1-9-7-11-14-12(17)8-13(18)16(11)15(9)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,14,18,3,8,2,13,4,6,9,5,12,11,7,10/E:(3,4)(5,6)/rA:18cCCCCNCOCCONNCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;d9;s4s9;s2s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	6.82949
Area:	401.323
Solvation:	-3.20359
Coulombic:	-28.9534

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	243.261
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	0.15
LogP (Chemaxon):	1.26

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