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Chemical ID: 7100368

Chemical ID:

7100368

Name [?]:

8-(2,5-dimethylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

Cc1ccc(c(c1)c2cn3ccccc3n2)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,17,13,12,14,3,4,11,7,9,2,5,6,8,15,16,10/rA:17nCCCCCCCCCNCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s5;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.53932
Area:	404.537
Solvation:	-1.5741
Coulombic:	-12.7238

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

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value