ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7100341

Chemical ID:

7100341

Name [?]:

8-(2,4-dimethylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1ccc(c(c1)C)c2cn3ccccc3n2

InChi [?]:

InChI=1/C15H14N2/c1-11-6-7-13(12(2)9-11)14-10-17-8-4-3-5-15(17)16-14/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,14,13,15,3,4,12,7,10,2,6,5,9,16,17,11/rA:17nCCCCCCCCCCNCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s10;s11;d12;s13;d14;s11s15;s9d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₄N₂
All Atoms:	31
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.50249
Area:	403.83
Solvation:	-1.59326
Coulombic:	-12.7132

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	222.285
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.82
LogP (Chemaxon):	4.36

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