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Chemical ID: 4187445

Chemical ID:

4187445

Name [?]:

8-(3-chlorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

c1ccn2cc(nc2c1)c3cccc(c3)Cl

InChi [?]:

InChI=1/C13H9ClN2/c14-11-5-3-4-10(8-11)12-9-16-7-2-1-6-13(16)15-12/h1-9H

InChi Info:

AuxInfo=1/0/N:1,2,12,11,13,9,3,15,5,10,14,6,8,16,7,4/rA:16nCCCNCCNCCCCCCCCCl/rB:s1;d2;s3;s4;d5;s6;s4d7;d1s8;s6;s10;d11;s12;d13;d10s14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₉ClN₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.47231
Area:	402.59
Solvation:	-1.59243
Coulombic:	-13.142

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	228.677
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	3.57
LogP (Chemaxon):	3.94

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value