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Chemical ID: 5668394

Chemical ID:

5668394

Name [?]:

4-methyl-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,5,8-triene

SMILES [?]:

CC1=CC(N2C(=N1)NC=N2)c3ccccc3

InChi [?]:

InChI=1/C12H12N4/c1-9-7-11(10-5-3-2-4-6-10)16-12(15-9)13-8-14-16/h2-8,11H,1H3,(H,13,14,15)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,3,9,2,11,4,6,8,10,7,5/E:(3,4)(5,6)/rA:16cCCCCNCNNCNCCCCCC/rB:s1;d2;s3;s4;s5;s2d6;s6;s8;s5d9;s4;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.34919
Area:	381.665
Solvation:	-2.19243
Coulombic:	-23.5797

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	212.251
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.61
LogP (Chemaxon):	2.03

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