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Chemical ID: 4951839

Chemical ID:

4951839

Name [?]:

3-chloro-N-(2-chlorophenyl)-9-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-5-amine

SMILES [?]:

Cn1c2c(cn1)c(nc(n2)Cl)Nc3ccccc3Cl

InChi [?]:

InChI=1/C12H9Cl2N5/c1-19-11-7(6-15-19)10(17-12(14)18-11)16-9-5-3-2-4-8(9)13/h2-6H,1H3,(H,16,17,18)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,5,4,18,13,7,3,9,19,11,6,12,8,10,2/rA:19nCNCCCNCNCNClNCCCCCCCl/rB:s1;s2;s3;s4;s2d5;d4;s7;d8;d3s9;s9;s7;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₉Cl₂N₅
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.69348
Area:	458.388
Solvation:	-1.76623
Coulombic:	-30.4819

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	294.139
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.66
LogP (Chemaxon):	3.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value