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Chemical ID: 5125015

Chemical ID:

5125015

Name [?]:

4-(4-chlorophenyl)-8-methyl-3,5,7,9-tetrazabicyclo[4.4.0]deca-4,7,9,11-tetraene

SMILES [?]:

Cc1ncc2c(n1)N=C(NC2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C13H11ClN4/c1-8-15-6-10-7-16-12(18-13(10)17-8)9-2-4-11(14)5-3-9/h2-6H,7H2,1H3,(H,15,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,13,17,14,16,4,11,2,12,5,15,9,6,18,3,10,7,8/E:(2,3)(4,5)/rA:18nCCNCCCNNCNCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s9;s5s10;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁ClN₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.78604
Area:	433.813
Solvation:	-2.05928
Coulombic:	-28.5661

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	258.706
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.41
LogP (Chemaxon):	3.54

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